REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3his_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.039 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 I N 6.612 127.144 120.570 -0.065 0.000 2.339 2 I HA 0.558 4.728 4.170 0.001 0.000 0.290 2 I C -0.410 175.587 176.117 -0.200 0.000 0.994 2 I CA -0.421 60.792 61.300 -0.144 0.000 1.191 2 I CB 1.536 39.483 38.000 -0.089 0.000 1.343 2 I HN 0.417 nan 8.210 nan 0.000 0.458 3 I N 6.402 126.768 120.570 -0.340 0.000 2.509 3 I HA 0.418 4.589 4.170 0.001 0.000 0.293 3 I C -1.161 174.662 176.117 -0.489 0.000 1.020 3 I CA -0.697 60.453 61.300 -0.250 0.000 1.088 3 I CB 1.743 39.686 38.000 -0.094 0.000 1.267 3 I HN 0.361 nan 8.210 nan 0.000 0.430 4 Y N 3.179 123.572 120.300 0.155 0.000 2.499 4 Y HA 0.526 5.077 4.550 0.001 0.000 0.347 4 Y C -0.350 175.742 175.900 0.320 0.000 0.987 4 Y CA -0.960 57.266 58.100 0.211 0.000 1.044 4 Y CB 1.955 40.510 38.460 0.159 0.000 1.245 4 Y HN 0.436 nan 8.280 nan 0.000 0.461 5 E N 2.410 122.901 120.200 0.484 0.000 2.248 5 E HA 0.521 4.872 4.350 0.001 0.000 0.267 5 E C -1.804 174.886 176.600 0.149 0.000 0.877 5 E CA -1.116 55.448 56.400 0.274 0.000 0.759 5 E CB 3.057 32.859 29.700 0.170 0.000 1.182 5 E HN 0.360 nan 8.360 nan 0.000 0.418 6 L N 3.219 124.347 121.223 -0.160 0.000 2.342 6 L HA 0.386 4.726 4.340 0.001 0.000 0.276 6 L C -1.008 175.792 176.870 -0.117 0.000 0.997 6 L CA -0.583 54.053 54.840 -0.338 0.000 0.838 6 L CB 1.170 42.658 42.059 -0.953 0.000 1.224 6 L HN 0.361 nan 8.230 nan 0.000 0.416 7 N N 4.707 123.391 118.700 -0.026 0.000 2.430 7 N HA 0.188 4.929 4.740 0.001 0.000 0.265 7 N C 0.467 175.977 175.510 -0.000 0.000 1.100 7 N CA 0.028 53.081 53.050 0.004 0.000 0.961 7 N CB 0.853 39.359 38.487 0.032 0.000 1.075 7 N HN 0.798 nan 8.380 nan 0.000 0.478 8 L N 1.549 122.765 121.223 -0.010 0.000 2.591 8 L HA 0.130 4.470 4.340 0.001 0.000 0.228 8 L C 0.400 177.263 176.870 -0.012 0.000 1.133 8 L CA 0.316 55.145 54.840 -0.018 0.000 0.880 8 L CB -0.013 42.032 42.059 -0.024 0.000 1.033 8 L HN 0.377 nan 8.230 nan 0.000 0.450 9 Q N 0.671 120.473 119.800 0.002 0.000 2.322 9 Q HA 0.293 4.634 4.340 0.001 0.000 0.256 9 Q C 0.878 176.891 176.000 0.021 0.000 0.960 9 Q CA 0.286 56.092 55.803 0.005 0.000 0.934 9 Q CB 1.426 30.168 28.738 0.006 0.000 1.200 9 Q HN 0.356 nan 8.270 nan 0.000 0.435 10 G N 3.199 112.012 108.800 0.022 0.000 2.198 10 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 10 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 10 G C 0.172 175.122 174.900 0.082 0.000 1.025 10 G CA 0.497 45.623 45.100 0.044 0.000 0.769 10 G HN 0.547 nan 8.290 nan 0.000 0.507 11 T N 1.511 116.123 114.554 0.096 0.000 2.908 11 T HA 0.431 4.781 4.350 0.001 0.000 0.301 11 T C 1.097 175.985 174.700 0.314 0.000 1.019 11 T CA 0.838 63.044 62.100 0.177 0.000 1.152 11 T CB 1.040 70.012 68.868 0.173 0.000 0.966 11 T HN 1.012 nan 8.240 nan 0.000 0.540 12 T N 0.464 115.147 114.554 0.215 0.000 2.944 12 T HA 0.435 4.785 4.350 0.001 0.000 0.284 12 T C 1.243 175.817 174.700 -0.210 0.000 1.010 12 T CA -1.166 60.980 62.100 0.077 0.000 1.025 12 T CB 1.525 70.399 68.868 0.009 0.000 1.079 12 T HN 0.454 nan 8.240 nan 0.000 0.516 13 K N 0.482 120.472 120.400 -0.684 0.000 2.032 13 K HA -0.093 4.228 4.320 0.001 0.000 0.209 13 K C 2.600 179.056 176.600 -0.240 0.000 1.048 13 K CA 1.455 57.256 56.287 -0.809 0.000 0.927 13 K CB -0.694 31.422 32.500 -0.640 0.000 0.712 13 K HN 0.716 nan 8.250 nan 0.000 0.441 14 A N 1.428 124.162 122.820 -0.144 0.000 1.908 14 A HA -0.263 4.058 4.320 0.001 0.000 0.218 14 A C 2.081 179.675 177.584 0.016 0.000 1.181 14 A CA 1.562 53.569 52.037 -0.050 0.000 0.627 14 A CB -0.521 18.458 19.000 -0.035 0.000 0.818 14 A HN 0.328 nan 8.150 nan 0.000 0.445 15 Q N -2.165 117.667 119.800 0.053 0.000 2.084 15 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 15 Q C 2.039 178.166 176.000 0.212 0.000 0.978 15 Q CA 1.807 57.683 55.803 0.122 0.000 0.844 15 Q CB -0.355 28.459 28.738 0.127 0.000 0.898 15 Q HN 0.815 nan 8.270 nan 0.000 0.426 16 Y N 0.890 121.250 120.300 0.100 0.000 2.145 16 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 16 Y C 2.357 178.360 175.900 0.171 0.000 1.145 16 Y CA 1.585 59.792 58.100 0.179 0.000 1.148 16 Y CB -0.391 38.212 38.460 0.237 0.000 0.981 16 Y HN -0.027 nan 8.280 nan 0.000 0.507 17 S N -0.751 114.945 115.700 -0.006 0.000 2.368 17 S HA -0.197 4.274 4.470 0.001 0.000 0.225 17 S C 1.969 176.518 174.600 -0.086 0.000 1.030 17 S CA 1.772 59.901 58.200 -0.118 0.000 0.999 17 S CB -0.641 62.519 63.200 -0.066 0.000 0.844 17 S HN 0.568 nan 8.310 nan 0.000 0.459 18 T N 1.662 116.214 114.554 -0.003 0.000 2.777 18 T HA -0.041 4.310 4.350 0.001 0.000 0.266 18 T C 1.418 176.120 174.700 0.004 0.000 1.040 18 T CA 1.131 63.232 62.100 0.002 0.000 1.141 18 T CB -0.391 68.504 68.868 0.045 0.000 0.868 18 T HN 0.462 nan 8.240 nan 0.000 0.444 19 F N 1.858 121.766 119.950 -0.069 0.000 2.102 19 F HA -0.039 4.489 4.527 0.001 0.000 0.298 19 F C 1.850 177.554 175.800 -0.160 0.000 1.105 19 F CA 1.212 59.173 58.000 -0.065 0.000 1.239 19 F CB -0.532 38.484 39.000 0.027 0.000 0.991 19 F HN 0.050 nan 8.300 nan 0.000 0.474 20 L N 0.280 121.294 121.223 -0.349 0.000 2.083 20 L HA -0.215 4.125 4.340 0.001 0.000 0.209 20 L C 2.565 179.192 176.870 -0.405 0.000 1.083 20 L CA 1.768 56.323 54.840 -0.474 0.000 0.752 20 L CB -0.775 41.056 42.059 -0.380 0.000 0.899 20 L HN 0.151 nan 8.230 nan 0.000 0.433 21 K N -0.473 119.752 120.400 -0.293 0.000 2.148 21 K HA -0.183 4.137 4.320 0.001 0.000 0.204 21 K C 2.275 178.694 176.600 -0.302 0.000 1.050 21 K CA 0.944 57.088 56.287 -0.238 0.000 0.942 21 K CB 0.139 32.547 32.500 -0.153 0.000 0.724 21 K HN 0.200 nan 8.250 nan 0.000 0.446 22 Q N 0.660 120.227 119.800 -0.389 0.000 2.084 22 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 22 Q C 2.178 177.694 176.000 -0.808 0.000 0.978 22 Q CA 1.312 56.771 55.803 -0.573 0.000 0.844 22 Q CB -0.190 28.173 28.738 -0.625 0.000 0.898 22 Q HN 0.399 nan 8.270 nan 0.000 0.426 23 L N -0.085 120.682 121.223 -0.760 0.000 2.027 23 L HA -0.164 4.176 4.340 0.001 0.000 0.206 23 L C 2.603 179.263 176.870 -0.350 0.000 1.074 23 L CA 1.175 55.667 54.840 -0.580 0.000 0.745 23 L CB -0.425 41.321 42.059 -0.521 0.000 0.898 23 L HN 0.170 nan 8.230 nan 0.000 0.433 24 R N 0.067 120.384 120.500 -0.306 0.000 2.091 24 R HA -0.162 4.178 4.340 0.001 0.000 0.238 24 R C 1.853 178.055 176.300 -0.162 0.000 1.136 24 R CA 1.593 57.573 56.100 -0.200 0.000 0.959 24 R CB -0.404 29.788 30.300 -0.180 0.000 0.856 24 R HN 0.336 nan 8.270 nan 0.000 0.437 25 D N 0.261 120.548 120.400 -0.188 0.000 2.219 25 D HA -0.141 4.500 4.640 0.001 0.000 0.205 25 D C 1.443 177.685 176.300 -0.097 0.000 0.970 25 D CA 0.896 54.819 54.000 -0.129 0.000 0.851 25 D CB -0.295 40.432 40.800 -0.123 0.000 0.943 25 D HN 0.231 nan 8.370 nan 0.000 0.488 26 D N 0.646 120.967 120.400 -0.132 0.000 2.117 26 D HA -0.105 4.535 4.640 0.001 0.000 0.198 26 D C 2.009 178.306 176.300 -0.004 0.000 0.982 26 D CA 0.770 54.761 54.000 -0.016 0.000 0.828 26 D CB 0.316 41.151 40.800 0.060 0.000 0.967 26 D HN 0.348 nan 8.370 nan 0.000 0.464 27 I N -1.270 119.278 120.570 -0.037 0.000 3.941 27 I HA 0.137 4.308 4.170 0.001 0.000 0.321 27 I C 0.678 176.775 176.117 -0.033 0.000 1.284 27 I CA -0.530 60.758 61.300 -0.020 0.000 1.226 27 I CB 0.002 37.995 38.000 -0.012 0.000 1.045 27 I HN -0.209 nan 8.210 nan 0.000 0.420 28 K N 2.098 122.467 120.400 -0.052 0.000 2.219 28 K HA 0.090 4.411 4.320 0.001 0.000 0.258 28 K C -0.486 176.070 176.600 -0.073 0.000 1.008 28 K CA -0.419 55.827 56.287 -0.068 0.000 0.928 28 K CB 0.904 33.355 32.500 -0.081 0.000 0.983 28 K HN -0.019 nan 8.250 nan 0.000 0.484 29 D N 2.920 123.258 120.400 -0.103 0.000 2.380 29 D HA 0.130 4.770 4.640 0.001 0.000 0.230 29 D C -1.561 174.651 176.300 -0.146 0.000 1.154 29 D CA -2.637 51.298 54.000 -0.109 0.000 0.859 29 D CB 1.345 42.073 40.800 -0.119 0.000 1.045 29 D HN 0.364 nan 8.370 nan 0.000 0.495 30 P HA -0.028 nan 4.420 nan 0.000 0.234 30 P C -0.015 177.231 177.300 -0.091 0.000 1.167 30 P CA 0.603 63.653 63.100 -0.084 0.000 0.763 30 P CB 0.275 31.955 31.700 -0.033 0.000 0.835 31 N N -0.953 117.679 118.700 -0.112 0.000 2.236 31 N HA 0.121 4.861 4.740 0.001 0.000 0.196 31 N C -0.055 175.355 175.510 -0.167 0.000 1.114 31 N CA -0.315 52.693 53.050 -0.071 0.000 0.859 31 N CB 0.158 38.631 38.487 -0.024 0.000 0.982 31 N HN 0.055 nan 8.380 nan 0.000 0.493 32 L N 1.459 122.451 121.223 -0.385 0.000 2.296 32 L HA 0.396 4.737 4.340 0.001 0.000 0.286 32 L C -1.085 175.330 176.870 -0.758 0.000 1.023 32 L CA -0.566 54.037 54.840 -0.394 0.000 0.812 32 L CB 0.461 42.348 42.059 -0.287 0.000 1.223 32 L HN 0.108 nan 8.230 nan 0.000 0.421 33 H N 3.954 122.969 119.070 -0.093 0.000 2.930 33 H HA 0.397 4.953 4.556 0.001 0.000 0.371 33 H C -1.466 173.877 175.328 0.024 0.000 1.169 33 H CA -0.511 55.493 56.048 -0.072 0.000 1.157 33 H CB 1.721 31.486 29.762 0.005 0.000 1.789 33 H HN 0.382 nan 8.280 nan 0.000 0.547 34 Y N -0.383 119.957 120.300 0.066 0.000 2.360 34 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 34 Y C 1.406 177.260 175.900 -0.078 0.000 1.039 34 Y CA -0.282 57.753 58.100 -0.109 0.000 1.109 34 Y CB 1.640 39.853 38.460 -0.412 0.000 1.201 34 Y HN 1.025 nan 8.280 nan 0.000 0.458 35 G N 1.334 110.182 108.800 0.081 0.000 2.179 35 G HA2 -0.067 3.894 3.960 0.001 0.000 0.257 35 G HA3 -0.067 3.894 3.960 0.001 0.000 0.257 35 G C 1.040 175.951 174.900 0.018 0.000 1.010 35 G CA 0.671 45.775 45.100 0.007 0.000 0.736 35 G HN 1.828 nan 8.290 nan 0.000 0.513 36 G N -1.727 107.101 108.800 0.046 0.000 2.155 36 G HA2 0.063 4.024 3.960 0.001 0.000 0.257 36 G HA3 0.063 4.024 3.960 0.001 0.000 0.257 36 G C 0.876 175.784 174.900 0.013 0.000 0.983 36 G CA 1.710 46.823 45.100 0.022 0.000 0.676 36 G HN 2.516 nan 8.290 nan 0.000 0.528 37 T N -2.108 112.479 114.554 0.056 0.000 2.881 37 T HA 0.534 4.885 4.350 0.001 0.000 0.278 37 T C 1.091 175.798 174.700 0.012 0.000 0.982 37 T CA 0.214 62.350 62.100 0.061 0.000 0.989 37 T CB 1.382 70.344 68.868 0.157 0.000 1.058 37 T HN 0.532 nan 8.240 nan 0.000 0.529 38 N N -0.003 118.685 118.700 -0.019 0.000 2.270 38 N HA 0.141 4.882 4.740 0.001 0.000 0.198 38 N C -0.050 175.508 175.510 0.080 0.000 1.117 38 N CA -0.277 52.688 53.050 -0.142 0.000 0.845 38 N CB -0.549 37.863 38.487 -0.124 0.000 0.980 38 N HN 0.594 nan 8.380 nan 0.000 0.486 39 L N 0.592 121.943 121.223 0.213 0.000 2.436 39 L HA 0.377 4.718 4.340 0.001 0.000 0.265 39 L C -1.936 175.077 176.870 0.238 0.000 1.168 39 L CA -1.992 52.956 54.840 0.180 0.000 0.815 39 L CB 0.296 42.422 42.059 0.112 0.000 1.109 39 L HN -0.028 nan 8.230 nan 0.000 0.462 40 P HA 0.129 nan 4.420 nan 0.000 0.269 40 P C -1.071 176.218 177.300 -0.018 0.000 1.215 40 P CA -0.145 62.949 63.100 -0.010 0.000 0.780 40 P CB 0.816 32.488 31.700 -0.047 0.000 0.898 41 V N 3.392 123.228 119.914 -0.130 0.000 2.709 41 V HA 0.327 4.447 4.120 0.001 0.000 0.308 41 V C 0.510 176.529 176.094 -0.126 0.000 1.062 41 V CA -0.886 61.316 62.300 -0.163 0.000 0.901 41 V CB 1.823 33.337 31.823 -0.515 0.000 1.003 41 V HN 0.405 nan 8.190 nan 0.000 0.425 42 I N 3.026 123.569 120.570 -0.045 0.000 2.710 42 I HA 0.084 4.254 4.170 0.001 0.000 0.286 42 I C 0.811 176.896 176.117 -0.053 0.000 1.181 42 I CA 0.216 61.505 61.300 -0.019 0.000 1.430 42 I CB 0.279 38.309 38.000 0.050 0.000 1.367 42 I HN 0.637 nan 8.210 nan 0.000 0.577 43 K N 6.641 127.013 120.400 -0.045 0.000 2.355 43 K HA 0.212 4.532 4.320 0.001 0.000 0.270 43 K C -0.230 176.354 176.600 -0.027 0.000 1.003 43 K CA -0.250 56.010 56.287 -0.045 0.000 0.957 43 K CB 0.650 33.127 32.500 -0.038 0.000 0.939 43 K HN 0.561 nan 8.250 nan 0.000 0.482 44 R N 4.821 125.306 120.500 -0.025 0.000 2.538 44 R HA 0.351 4.692 4.340 0.001 0.000 0.292 44 R C -2.392 173.899 176.300 -0.015 0.000 1.008 44 R CA -1.589 54.502 56.100 -0.015 0.000 0.896 44 R CB 1.172 31.468 30.300 -0.007 0.000 1.187 44 R HN 0.598 nan 8.270 nan 0.000 0.440 45 P HA 0.004 nan 4.420 nan 0.000 0.271 45 P C 0.442 177.732 177.300 -0.017 0.000 1.218 45 P CA -0.423 62.668 63.100 -0.015 0.000 0.780 45 P CB 1.508 33.199 31.700 -0.015 0.000 0.901 46 V N 1.522 121.425 119.914 -0.018 0.000 2.719 46 V HA 0.104 4.225 4.120 0.001 0.000 0.252 46 V C 1.060 177.144 176.094 -0.017 0.000 1.065 46 V CA 2.100 64.390 62.300 -0.017 0.000 1.086 46 V CB -0.407 31.407 31.823 -0.015 0.000 0.700 46 V HN 0.883 nan 8.190 nan 0.000 0.467 47 G N -0.526 108.261 108.800 -0.022 0.000 3.251 47 G HA2 0.606 4.566 3.960 0.001 0.000 0.248 47 G HA3 0.606 4.566 3.960 0.001 0.000 0.248 47 G C -2.668 172.224 174.900 -0.013 0.000 1.320 47 G CA -0.679 44.410 45.100 -0.018 0.000 0.982 47 G HN 0.246 nan 8.290 nan 0.000 0.575 48 P HA 0.341 nan 4.420 nan 0.000 0.272 48 P C -2.387 174.913 177.300 0.001 0.000 1.240 48 P CA -0.664 62.433 63.100 -0.005 0.000 0.791 48 P CB 0.346 32.047 31.700 0.002 0.000 0.978 49 P HA 0.253 nan 4.420 nan 0.000 0.278 49 P C 0.493 177.785 177.300 -0.014 0.000 1.258 49 P CA -0.515 62.595 63.100 0.016 0.000 0.811 49 P CB 1.452 33.175 31.700 0.038 0.000 1.063 50 K N -0.314 120.070 120.400 -0.026 0.000 2.228 50 K HA 0.051 4.372 4.320 0.001 0.000 0.202 50 K C -0.114 176.205 176.600 -0.468 0.000 1.051 50 K CA 0.799 56.946 56.287 -0.233 0.000 0.960 50 K CB -0.009 32.332 32.500 -0.265 0.000 0.743 50 K HN 0.366 nan 8.250 nan 0.000 0.458 51 F N 0.411 120.375 119.950 0.024 0.000 2.593 51 F HA 0.344 4.871 4.527 -0.000 0.000 0.320 51 F C -0.428 175.378 175.800 0.009 0.000 1.060 51 F CA -1.511 56.501 58.000 0.021 0.000 0.940 51 F CB 1.351 40.335 39.000 -0.026 0.000 1.268 51 F HN -0.214 nan 8.300 nan 0.000 0.475 52 L N -0.302 121.061 121.223 0.233 0.000 2.279 52 L HA 0.758 5.098 4.340 0.001 0.000 0.262 52 L C -0.764 176.198 176.870 0.152 0.000 1.019 52 L CA -1.173 53.761 54.840 0.157 0.000 0.823 52 L CB 1.589 43.755 42.059 0.180 0.000 1.358 52 L HN 0.642 nan 8.230 nan 0.000 0.432 53 R N 0.660 121.228 120.500 0.114 0.000 2.393 53 R HA 0.798 5.138 4.340 0.001 0.000 0.310 53 R C -1.695 174.744 176.300 0.232 0.000 0.968 53 R CA -0.632 55.563 56.100 0.158 0.000 0.867 53 R CB 1.724 32.093 30.300 0.115 0.000 1.124 53 R HN 0.660 nan 8.270 nan 0.000 0.450 54 V N 4.784 124.881 119.914 0.305 0.000 2.398 54 V HA 0.293 4.413 4.120 0.001 0.000 0.286 54 V C -0.541 175.730 176.094 0.295 0.000 1.026 54 V CA -0.908 61.608 62.300 0.362 0.000 0.868 54 V CB 1.620 33.704 31.823 0.434 0.000 0.982 54 V HN 0.781 nan 8.190 nan 0.000 0.443 55 N N 4.967 123.815 118.700 0.247 0.000 2.419 55 N HA 0.507 5.247 4.740 0.001 0.000 0.277 55 N C -0.855 174.726 175.510 0.119 0.000 1.006 55 N CA -0.289 52.865 53.050 0.173 0.000 0.923 55 N CB 1.891 40.459 38.487 0.135 0.000 1.140 55 N HN 0.517 nan 8.380 nan 0.000 0.488 56 L N 1.869 123.158 121.223 0.109 0.000 2.277 56 L HA 0.384 4.725 4.340 0.001 0.000 0.284 56 L C 0.564 177.461 176.870 0.045 0.000 1.028 56 L CA -0.565 54.309 54.840 0.057 0.000 0.835 56 L CB 0.929 43.053 42.059 0.109 0.000 1.215 56 L HN 0.225 nan 8.230 nan 0.000 0.425 57 K N 2.973 123.387 120.400 0.023 0.000 2.248 57 K HA 0.730 5.051 4.320 0.001 0.000 0.281 57 K C -0.535 176.071 176.600 0.009 0.000 1.054 57 K CA -0.210 56.093 56.287 0.025 0.000 0.903 57 K CB 1.327 33.846 32.500 0.031 0.000 1.077 57 K HN 0.675 nan 8.250 nan 0.000 0.474 58 A N 1.930 124.752 122.820 0.003 0.000 2.387 58 A HA 0.337 4.657 4.320 0.001 0.000 0.298 58 A C 0.793 178.374 177.584 -0.006 0.000 1.165 58 A CA -0.351 51.681 52.037 -0.009 0.000 0.814 58 A CB 1.066 20.050 19.000 -0.026 0.000 1.357 58 A HN 0.824 nan 8.150 nan 0.000 0.443 59 S N -0.896 114.798 115.700 -0.011 0.000 2.423 59 S HA -0.157 4.313 4.470 0.001 0.000 0.231 59 S C 1.454 176.047 174.600 -0.011 0.000 1.014 59 S CA 2.144 60.340 58.200 -0.008 0.000 0.965 59 S CB -0.885 62.309 63.200 -0.010 0.000 0.785 59 S HN 1.374 nan 8.310 nan 0.000 0.495 60 T N -2.414 112.127 114.554 -0.021 0.000 3.067 60 T HA 0.550 4.900 4.350 0.001 0.000 0.257 60 T C 0.915 175.597 174.700 -0.030 0.000 1.105 60 T CA 0.389 62.471 62.100 -0.030 0.000 1.104 60 T CB 0.024 68.866 68.868 -0.043 0.000 0.925 60 T HN 0.972 nan 8.240 nan 0.000 0.498 61 G N -0.410 108.379 108.800 -0.018 0.000 2.337 61 G HA2 0.410 4.371 3.960 0.001 0.000 0.298 61 G HA3 0.410 4.371 3.960 0.001 0.000 0.298 61 G C -1.452 173.457 174.900 0.016 0.000 1.335 61 G CA -0.681 44.418 45.100 -0.001 0.000 0.875 61 G HN 0.181 nan 8.290 nan 0.000 0.579 62 T N 0.012 114.601 114.554 0.059 0.000 2.823 62 T HA 0.640 4.990 4.350 0.001 0.000 0.279 62 T C -0.270 174.487 174.700 0.095 0.000 0.998 62 T CA -0.370 61.776 62.100 0.076 0.000 0.994 62 T CB 1.732 70.660 68.868 0.101 0.000 0.960 62 T HN 0.659 nan 8.240 nan 0.000 0.448 63 V N 3.005 122.963 119.914 0.072 0.000 2.513 63 V HA 0.615 4.736 4.120 0.001 0.000 0.299 63 V C -0.042 176.145 176.094 0.156 0.000 1.035 63 V CA -0.582 61.774 62.300 0.093 0.000 0.889 63 V CB 1.989 33.803 31.823 -0.014 0.000 0.988 63 V HN 0.982 nan 8.190 nan 0.000 0.440 64 S N 4.704 120.493 115.700 0.149 0.000 2.600 64 S HA 0.832 5.303 4.470 0.001 0.000 0.300 64 S C -0.787 173.995 174.600 0.304 0.000 1.087 64 S CA -0.679 57.642 58.200 0.202 0.000 0.965 64 S CB 1.779 65.085 63.200 0.177 0.000 1.089 64 S HN 0.491 nan 8.310 nan 0.000 0.496 65 L N 1.120 122.591 121.223 0.413 0.000 2.354 65 L HA 0.796 5.137 4.340 0.001 0.000 0.269 65 L C -0.295 176.849 176.870 0.456 0.000 1.005 65 L CA -1.111 53.996 54.840 0.444 0.000 0.819 65 L CB 1.723 43.983 42.059 0.335 0.000 1.311 65 L HN 0.729 nan 8.230 nan 0.000 0.423 66 A N 2.415 125.451 122.820 0.360 0.000 2.252 66 A HA 0.690 5.010 4.320 0.001 0.000 0.309 66 A C -0.587 177.125 177.584 0.215 0.000 1.285 66 A CA -0.410 51.683 52.037 0.094 0.000 0.900 66 A CB 0.667 19.518 19.000 -0.248 0.000 1.157 66 A HN 0.393 nan 8.150 nan 0.000 0.536 67 V N 3.657 123.753 119.914 0.304 0.000 2.409 67 V HA 0.268 4.388 4.120 0.001 0.000 0.291 67 V C 0.273 176.597 176.094 0.384 0.000 1.020 67 V CA -0.570 61.919 62.300 0.316 0.000 0.848 67 V CB 1.409 33.365 31.823 0.223 0.000 0.990 67 V HN 1.013 nan 8.190 nan 0.000 0.430 68 Q N 3.903 123.930 119.800 0.378 0.000 2.289 68 Q HA 0.181 4.522 4.340 0.001 0.000 0.273 68 Q C 1.032 177.047 176.000 0.025 0.000 1.029 68 Q CA -0.012 55.819 55.803 0.048 0.000 0.896 68 Q CB 0.685 29.523 28.738 0.168 0.000 1.182 68 Q HN 0.602 nan 8.270 nan 0.000 0.385 69 R N 1.228 121.680 120.500 -0.079 0.000 2.148 69 R HA -0.087 4.254 4.340 0.001 0.000 0.223 69 R C 2.178 178.489 176.300 0.018 0.000 1.088 69 R CA 1.328 57.422 56.100 -0.010 0.000 0.985 69 R CB 0.097 30.386 30.300 -0.019 0.000 0.880 69 R HN 0.732 nan 8.270 nan 0.000 0.451 70 S N 0.706 116.410 115.700 0.008 0.000 2.453 70 S HA -0.092 4.379 4.470 0.001 0.000 0.231 70 S C 1.153 175.856 174.600 0.172 0.000 1.005 70 S CA 1.047 59.282 58.200 0.058 0.000 0.949 70 S CB -0.263 62.951 63.200 0.023 0.000 0.774 70 S HN 0.619 nan 8.310 nan 0.000 0.510 71 N N -0.212 118.630 118.700 0.237 0.000 1.986 71 N HA 0.218 4.958 4.740 0.001 0.000 0.227 71 N C 0.212 175.843 175.510 0.203 0.000 1.387 71 N CA 0.166 53.480 53.050 0.439 0.000 0.810 71 N CB 0.206 39.040 38.487 0.579 0.000 1.140 71 N HN 0.231 nan 8.380 nan 0.000 0.504 72 L N -0.241 121.030 121.223 0.081 0.000 4.696 72 L HA -0.264 4.076 4.340 0.001 0.000 0.425 72 L C -0.816 175.983 176.870 -0.118 0.000 1.115 72 L CA 0.739 55.531 54.840 -0.080 0.000 0.996 72 L CB -1.954 39.941 42.059 -0.273 0.000 2.077 72 L HN 0.276 nan 8.230 nan 0.000 0.792 73 Y N -0.289 120.120 120.300 0.182 0.000 2.346 73 Y HA 0.343 4.894 4.550 0.001 0.000 0.330 73 Y C 0.803 176.871 175.900 0.280 0.000 1.178 73 Y CA -0.177 58.069 58.100 0.243 0.000 1.331 73 Y CB 0.767 39.424 38.460 0.329 0.000 1.253 73 Y HN -0.260 nan 8.280 nan 0.000 0.529 74 V N 4.049 124.199 119.914 0.392 0.000 2.461 74 V HA 0.228 4.349 4.120 0.001 0.000 0.275 74 V C 0.671 176.871 176.094 0.177 0.000 1.047 74 V CA 0.322 62.802 62.300 0.300 0.000 0.955 74 V CB 0.875 32.884 31.823 0.310 0.000 0.988 74 V HN 1.045 nan 8.190 nan 0.000 0.471 75 A N 4.175 126.901 122.820 -0.157 0.000 2.014 75 A HA 0.775 5.095 4.320 0.001 0.000 0.210 75 A C 0.901 178.292 177.584 -0.320 0.000 1.188 75 A CA 0.876 52.404 52.037 -0.848 0.000 0.731 75 A CB 0.187 18.638 19.000 -0.915 0.000 0.858 75 A HN 1.274 nan 8.150 nan 0.000 0.464 76 A N -1.718 121.045 122.820 -0.096 0.000 2.586 76 A HA 0.595 4.915 4.320 0.001 0.000 0.291 76 A C -1.151 176.593 177.584 0.266 0.000 1.062 76 A CA -0.281 51.775 52.037 0.033 0.000 0.666 76 A CB 0.237 19.308 19.000 0.119 0.000 1.281 76 A HN 1.264 nan 8.150 nan 0.000 0.421 77 Y N -0.697 119.674 120.300 0.118 0.000 2.605 77 Y HA 0.868 5.419 4.550 0.001 0.000 0.343 77 Y C -1.394 174.463 175.900 -0.072 0.000 1.036 77 Y CA -1.810 56.359 58.100 0.115 0.000 1.065 77 Y CB 1.512 40.086 38.460 0.191 0.000 1.288 77 Y HN 0.917 nan 8.280 nan 0.000 0.481 78 L N 2.920 123.955 121.223 -0.314 0.000 2.381 78 L HA 0.977 5.318 4.340 0.001 0.000 0.274 78 L C -1.293 175.565 176.870 -0.020 0.000 0.988 78 L CA -0.603 53.920 54.840 -0.528 0.000 0.824 78 L CB 1.453 42.772 42.059 -1.235 0.000 1.263 78 L HN 1.081 nan 8.230 nan 0.000 0.410 79 A N 4.319 127.190 122.820 0.085 0.000 2.547 79 A HA 0.607 4.927 4.320 0.001 0.000 0.297 79 A C -1.214 176.365 177.584 -0.009 0.000 1.056 79 A CA -0.836 51.277 52.037 0.126 0.000 0.688 79 A CB 1.258 20.386 19.000 0.213 0.000 1.282 79 A HN 0.614 nan 8.150 nan 0.000 0.400 80 K N 1.482 121.714 120.400 -0.280 0.000 2.270 80 K HA 0.190 4.511 4.320 0.001 0.000 0.276 80 K C 0.351 176.832 176.600 -0.198 0.000 1.023 80 K CA -0.321 55.683 56.287 -0.471 0.000 0.955 80 K CB 0.635 32.733 32.500 -0.669 0.000 0.975 80 K HN 0.864 nan 8.250 nan 0.000 0.471 81 N N 1.272 119.884 118.700 -0.146 0.000 2.443 81 N HA -0.030 4.711 4.740 0.001 0.000 0.294 81 N C 0.493 175.948 175.510 -0.091 0.000 1.289 81 N CA -0.187 52.822 53.050 -0.070 0.000 0.966 81 N CB -0.140 38.335 38.487 -0.019 0.000 1.122 81 N HN 0.541 nan 8.380 nan 0.000 0.569 82 N N -0.995 117.669 118.700 -0.059 0.000 2.453 82 N HA -0.122 4.619 4.740 0.001 0.000 0.183 82 N C -0.057 175.415 175.510 -0.062 0.000 1.041 82 N CA 0.771 53.786 53.050 -0.058 0.000 0.900 82 N CB -0.535 37.928 38.487 -0.039 0.000 0.961 82 N HN 0.562 nan 8.380 nan 0.000 0.443 83 N N 0.705 119.366 118.700 -0.066 0.000 2.235 83 N HA 0.085 4.825 4.740 0.001 0.000 0.209 83 N C -0.414 175.044 175.510 -0.087 0.000 1.122 83 N CA -0.244 52.769 53.050 -0.062 0.000 0.845 83 N CB 0.389 38.850 38.487 -0.044 0.000 1.004 83 N HN -0.035 nan 8.380 nan 0.000 0.499 84 K N 0.207 120.528 120.400 -0.132 0.000 3.209 84 K HA -0.207 4.114 4.320 0.001 0.000 0.289 84 K C -0.764 175.695 176.600 -0.234 0.000 1.191 84 K CA 0.956 57.124 56.287 -0.198 0.000 0.851 84 K CB -2.353 30.068 32.500 -0.132 0.000 1.242 84 K HN 0.571 nan 8.250 nan 0.000 0.480 85 Q N 0.041 119.731 119.800 -0.184 0.000 2.257 85 Q HA 0.537 4.878 4.340 0.001 0.000 0.255 85 Q C -0.051 175.845 176.000 -0.173 0.000 0.920 85 Q CA -0.703 55.027 55.803 -0.122 0.000 0.927 85 Q CB 0.608 29.317 28.738 -0.049 0.000 1.229 85 Q HN -0.011 nan 8.270 nan 0.000 0.433 86 F N 1.672 121.587 119.950 -0.058 0.000 2.471 86 F HA 0.314 4.841 4.527 0.001 0.000 0.353 86 F C 0.645 176.363 175.800 -0.138 0.000 1.113 86 F CA 0.135 58.080 58.000 -0.091 0.000 1.262 86 F CB 0.795 39.737 39.000 -0.097 0.000 1.146 86 F HN 0.435 nan 8.300 nan 0.000 0.578 87 R N 1.500 121.999 120.500 -0.002 0.000 2.651 87 R HA 0.762 5.102 4.340 0.001 0.000 0.278 87 R C -1.664 174.339 176.300 -0.495 0.000 1.010 87 R CA -0.744 55.186 56.100 -0.283 0.000 0.896 87 R CB 1.574 31.626 30.300 -0.413 0.000 1.211 87 R HN 0.743 nan 8.270 nan 0.000 0.456 88 A N 3.132 125.631 122.820 -0.534 0.000 2.312 88 A HA 0.653 4.973 4.320 0.001 0.000 0.326 88 A C -1.623 175.582 177.584 -0.632 0.000 1.172 88 A CA -0.390 51.370 52.037 -0.461 0.000 0.821 88 A CB 0.653 19.613 19.000 -0.066 0.000 1.166 88 A HN 0.644 nan 8.150 nan 0.000 0.493 89 Y N 0.922 121.009 120.300 -0.356 0.000 2.346 89 Y HA 0.493 5.044 4.550 0.001 0.000 0.332 89 Y C -0.591 175.189 175.900 -0.199 0.000 0.985 89 Y CA -0.605 57.292 58.100 -0.337 0.000 1.112 89 Y CB 1.489 39.621 38.460 -0.547 0.000 1.170 89 Y HN 0.711 nan 8.280 nan 0.000 0.447 90 Y N -0.181 120.061 120.300 -0.097 0.000 2.468 90 Y HA 0.751 5.302 4.550 0.001 0.000 0.342 90 Y C -0.871 174.964 175.900 -0.108 0.000 1.021 90 Y CA -2.637 55.381 58.100 -0.136 0.000 1.079 90 Y CB 0.610 39.029 38.460 -0.067 0.000 1.226 90 Y HN 0.381 nan 8.280 nan 0.000 0.460 91 F N 2.098 122.099 119.950 0.086 0.000 2.602 91 F HA 0.118 4.645 4.527 0.000 0.000 0.367 91 F C 1.022 176.872 175.800 0.084 0.000 1.126 91 F CA -0.258 57.756 58.000 0.023 0.000 1.321 91 F CB 0.556 39.645 39.000 0.149 0.000 1.094 91 F HN 0.553 nan 8.300 nan 0.000 0.594 92 K N 1.669 122.190 120.400 0.200 0.000 2.447 92 K HA 0.272 4.592 4.320 0.001 0.000 0.281 92 K C 1.072 177.803 176.600 0.219 0.000 1.031 92 K CA 0.975 57.345 56.287 0.138 0.000 1.019 92 K CB -0.076 32.475 32.500 0.085 0.000 0.918 92 K HN 0.894 nan 8.250 nan 0.000 0.476 93 G N 3.745 112.680 108.800 0.225 0.000 2.179 93 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 93 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 93 G C -0.062 174.969 174.900 0.218 0.000 0.977 93 G CA 0.025 45.234 45.100 0.183 0.000 0.641 93 G HN 0.607 nan 8.290 nan 0.000 0.533 94 F N 2.151 122.237 119.950 0.228 0.000 2.484 94 F HA 0.482 5.009 4.527 0.000 0.000 0.360 94 F C 0.866 176.776 175.800 0.182 0.000 1.101 94 F CA -0.338 57.798 58.000 0.226 0.000 1.251 94 F CB 0.798 39.996 39.000 0.330 0.000 1.132 94 F HN 0.051 nan 8.300 nan 0.000 0.570 95 Q N 7.464 127.297 119.800 0.056 0.000 2.664 95 Q HA 0.291 4.631 4.340 0.001 0.000 0.223 95 Q C -0.576 175.659 176.000 0.391 0.000 1.298 95 Q CA 0.200 56.096 55.803 0.155 0.000 0.965 95 Q CB 0.597 29.337 28.738 0.002 0.000 1.510 95 Q HN 0.673 nan 8.270 nan 0.000 0.567 96 I N 0.468 121.214 120.570 0.294 0.000 2.686 96 I HA 0.388 4.558 4.170 0.001 0.000 0.295 96 I C -0.285 175.770 176.117 -0.103 0.000 1.114 96 I CA -0.503 60.863 61.300 0.110 0.000 1.038 96 I CB 2.249 40.155 38.000 -0.156 0.000 1.238 96 I HN 0.354 nan 8.210 nan 0.000 0.420 97 T N 1.087 115.582 114.554 -0.098 0.000 2.927 97 T HA 0.308 4.658 4.350 0.001 0.000 0.281 97 T C 0.906 175.492 174.700 -0.191 0.000 0.998 97 T CA -0.225 61.805 62.100 -0.116 0.000 1.019 97 T CB 1.563 70.408 68.868 -0.039 0.000 1.061 97 T HN 0.646 nan 8.240 nan 0.000 0.518 98 T N 1.675 116.135 114.554 -0.156 0.000 2.759 98 T HA -0.121 4.229 4.350 0.001 0.000 0.269 98 T C 1.858 176.489 174.700 -0.115 0.000 1.042 98 T CA 1.578 63.594 62.100 -0.140 0.000 1.140 98 T CB -0.497 68.321 68.868 -0.084 0.000 0.864 98 T HN 0.608 nan 8.240 nan 0.000 0.455 99 N N 1.018 119.667 118.700 -0.085 0.000 2.188 99 N HA -0.025 4.715 4.740 0.001 0.000 0.184 99 N C 2.043 177.499 175.510 -0.090 0.000 1.018 99 N CA 0.866 53.875 53.050 -0.068 0.000 0.858 99 N CB -0.265 38.198 38.487 -0.039 0.000 0.989 99 N HN 0.515 nan 8.380 nan 0.000 0.426 100 Q N 0.160 119.895 119.800 -0.109 0.000 2.046 100 Q HA 0.022 4.362 4.340 0.001 0.000 0.200 100 Q C 2.059 177.892 176.000 -0.278 0.000 0.975 100 Q CA 0.852 56.569 55.803 -0.144 0.000 0.836 100 Q CB -0.126 28.544 28.738 -0.113 0.000 0.896 100 Q HN 0.325 nan 8.270 nan 0.000 0.428 101 L N 0.837 121.871 121.223 -0.314 0.000 2.042 101 L HA -0.242 4.099 4.340 0.001 0.000 0.210 101 L C 1.943 178.690 176.870 -0.206 0.000 1.076 101 L CA 0.819 55.461 54.840 -0.330 0.000 0.749 101 L CB -0.482 41.439 42.059 -0.230 0.000 0.893 101 L HN 0.282 nan 8.230 nan 0.000 0.432 102 N N 0.187 118.808 118.700 -0.132 0.000 2.120 102 N HA -0.177 4.563 4.740 0.001 0.000 0.188 102 N C 1.630 177.088 175.510 -0.086 0.000 1.024 102 N CA 1.404 54.408 53.050 -0.078 0.000 0.852 102 N CB -0.486 37.965 38.487 -0.061 0.000 1.003 102 N HN 0.347 nan 8.380 nan 0.000 0.424 103 N N 0.197 118.829 118.700 -0.113 0.000 2.106 103 N HA 0.042 4.783 4.740 0.001 0.000 0.188 103 N C 1.714 177.142 175.510 -0.137 0.000 1.029 103 N CA 0.658 53.648 53.050 -0.100 0.000 0.848 103 N CB -0.054 38.384 38.487 -0.081 0.000 1.007 103 N HN 0.123 nan 8.380 nan 0.000 0.423 104 L N -0.963 120.097 121.223 -0.271 0.000 2.056 104 L HA -0.032 4.308 4.340 0.001 0.000 0.207 104 L C -0.116 176.615 176.870 -0.232 0.000 1.078 104 L CA 0.758 55.353 54.840 -0.407 0.000 0.749 104 L CB -0.031 41.489 42.059 -0.900 0.000 0.901 104 L HN 0.121 nan 8.230 nan 0.000 0.433 105 F N -0.285 119.602 119.950 -0.105 0.000 2.449 105 F HA 0.329 4.857 4.527 0.001 0.000 0.329 105 F C -1.683 174.027 175.800 -0.150 0.000 1.245 105 F CA -3.291 54.627 58.000 -0.137 0.000 1.193 105 F CB -0.159 38.760 39.000 -0.134 0.000 1.425 105 F HN -0.137 nan 8.300 nan 0.000 0.544 106 P HA -0.127 nan 4.420 nan 0.000 0.225 106 P C 0.777 178.032 177.300 -0.075 0.000 1.148 106 P CA 1.143 64.223 63.100 -0.034 0.000 0.779 106 P CB 0.373 32.046 31.700 -0.045 0.000 0.780 107 E N 0.246 120.345 120.200 -0.168 0.000 2.338 107 E HA 0.022 4.372 4.350 0.001 0.000 0.197 107 E C 1.159 177.686 176.600 -0.123 0.000 1.007 107 E CA 0.910 57.138 56.400 -0.287 0.000 0.849 107 E CB -0.374 28.782 29.700 -0.906 0.000 0.774 107 E HN 0.204 nan 8.360 nan 0.000 0.506 108 A N 1.086 123.868 122.820 -0.063 0.000 3.253 108 A HA 0.251 4.571 4.320 0.001 0.000 0.290 108 A C 0.026 177.607 177.584 -0.004 0.000 0.950 108 A CA -0.667 51.358 52.037 -0.019 0.000 0.986 108 A CB -0.414 18.563 19.000 -0.039 0.000 1.104 108 A HN 0.108 nan 8.150 nan 0.000 0.481 109 T N -1.135 113.411 114.554 -0.013 0.000 2.910 109 T HA 0.628 4.979 4.350 0.001 0.000 0.293 109 T C 0.636 175.325 174.700 -0.018 0.000 1.015 109 T CA 0.265 62.355 62.100 -0.016 0.000 1.094 109 T CB 1.324 70.179 68.868 -0.020 0.000 0.968 109 T HN 2.187 nan 8.240 nan 0.000 0.521 110 G N 0.664 109.450 108.800 -0.022 0.000 2.712 110 G HA2 -0.085 3.876 3.960 0.001 0.000 0.686 110 G HA3 -0.085 3.876 3.960 0.001 0.000 0.686 110 G C 0.521 175.411 174.900 -0.016 0.000 1.321 110 G CA -0.052 45.037 45.100 -0.019 0.000 0.813 110 G HN 1.894 nan 8.290 nan 0.000 0.599 111 V N -0.992 118.917 119.914 -0.010 0.000 2.594 111 V HA -0.068 4.053 4.120 0.001 0.000 0.253 111 V C 2.841 178.937 176.094 0.003 0.000 1.069 111 V CA 2.878 65.181 62.300 0.005 0.000 1.082 111 V CB -0.853 30.979 31.823 0.014 0.000 0.680 111 V HN 2.082 nan 8.190 nan 0.000 0.469 112 S N 0.328 116.023 115.700 -0.008 0.000 2.507 112 S HA -0.032 4.439 4.470 0.001 0.000 0.235 112 S C 1.411 175.989 174.600 -0.036 0.000 0.988 112 S CA 1.130 59.321 58.200 -0.016 0.000 0.944 112 S CB -0.656 62.537 63.200 -0.012 0.000 0.762 112 S HN 0.680 nan 8.310 nan 0.000 0.526 113 N N 1.167 119.842 118.700 -0.043 0.000 2.204 113 N HA 0.223 4.963 4.740 0.001 0.000 0.219 113 N C -0.741 174.697 175.510 -0.120 0.000 1.151 113 N CA 0.057 53.061 53.050 -0.077 0.000 0.867 113 N CB 0.649 39.106 38.487 -0.049 0.000 1.043 113 N HN 0.589 nan 8.380 nan 0.000 0.516 114 Q N 0.684 120.443 119.800 -0.069 0.000 2.320 114 Q HA 0.286 4.626 4.340 0.001 0.000 0.268 114 Q C -0.979 175.040 176.000 0.031 0.000 1.023 114 Q CA -0.291 55.507 55.803 -0.008 0.000 0.744 114 Q CB 2.517 31.300 28.738 0.076 0.000 1.246 114 Q HN 0.058 nan 8.270 nan 0.000 0.462 115 Q N 2.422 122.140 119.800 -0.137 0.000 2.333 115 Q HA 0.219 4.559 4.340 0.001 0.000 0.265 115 Q C -1.015 174.719 176.000 -0.443 0.000 0.989 115 Q CA -0.429 55.254 55.803 -0.200 0.000 0.842 115 Q CB 1.430 30.040 28.738 -0.214 0.000 1.262 115 Q HN 0.579 nan 8.270 nan 0.000 0.451 116 E N 4.229 124.062 120.200 -0.611 0.000 2.324 116 E HA 0.126 4.476 4.350 0.001 0.000 0.271 116 E C -0.568 175.791 176.600 -0.402 0.000 1.028 116 E CA -0.224 55.617 56.400 -0.932 0.000 0.890 116 E CB 0.622 29.961 29.700 -0.601 0.000 1.004 116 E HN 0.601 nan 8.360 nan 0.000 0.431 117 L N 3.073 124.072 121.223 -0.373 0.000 2.476 117 L HA 0.114 4.455 4.340 0.001 0.000 0.264 117 L C 1.625 178.416 176.870 -0.131 0.000 1.224 117 L CA 0.270 54.964 54.840 -0.245 0.000 0.821 117 L CB 0.471 42.239 42.059 -0.485 0.000 1.101 117 L HN 0.821 nan 8.230 nan 0.000 0.488 118 G N 0.251 109.055 108.800 0.007 0.000 2.920 118 G HA2 -0.003 3.958 3.960 0.001 0.000 0.208 118 G HA3 -0.003 3.958 3.960 0.001 0.000 0.208 118 G C -0.117 174.914 174.900 0.219 0.000 1.159 118 G CA 0.215 45.388 45.100 0.121 0.000 0.784 118 G HN 0.593 nan 8.290 nan 0.000 0.535 119 Y N -2.129 118.249 120.300 0.130 0.000 2.576 119 Y HA 0.784 5.335 4.550 0.001 0.000 0.346 119 Y C 0.477 176.526 175.900 0.247 0.000 1.018 119 Y CA -1.995 56.198 58.100 0.156 0.000 1.050 119 Y CB 0.758 39.308 38.460 0.150 0.000 1.280 119 Y HN 0.056 nan 8.280 nan 0.000 0.474 120 G N 0.179 109.141 108.800 0.270 0.000 2.537 120 G HA2 0.343 4.303 3.960 0.001 0.000 0.297 120 G HA3 0.343 4.303 3.960 0.001 0.000 0.297 120 G C 0.059 174.880 174.900 -0.132 0.000 1.310 120 G CA -0.438 44.742 45.100 0.134 0.000 1.027 120 G HN 0.937 nan 8.290 nan 0.000 0.505 121 E N -1.062 118.856 120.200 -0.469 0.000 2.435 121 E HA 0.057 4.407 4.350 0.001 0.000 0.195 121 E C 1.193 177.471 176.600 -0.536 0.000 1.029 121 E CA 0.376 56.149 56.400 -1.044 0.000 0.865 121 E CB -0.034 29.233 29.700 -0.722 0.000 0.833 121 E HN 0.325 nan 8.360 nan 0.000 0.510 122 S N -0.230 115.302 115.700 -0.280 0.000 2.585 122 S HA 0.016 4.486 4.470 0.001 0.000 0.273 122 S C 0.552 175.077 174.600 -0.124 0.000 1.339 122 S CA -0.675 57.402 58.200 -0.205 0.000 1.028 122 S CB 0.359 63.515 63.200 -0.074 0.000 0.906 122 S HN 0.166 nan 8.310 nan 0.000 0.528 123 Y N 1.887 122.236 120.300 0.081 0.000 2.224 123 Y HA 0.078 4.629 4.550 0.001 0.000 0.289 123 Y C -0.699 175.260 175.900 0.100 0.000 1.146 123 Y CA 0.936 59.097 58.100 0.102 0.000 1.182 123 Y CB -2.246 36.291 38.460 0.129 0.000 0.983 123 Y HN 0.561 nan 8.280 nan 0.000 0.524 124 P HA -0.159 nan 4.420 nan 0.000 0.217 124 P C 1.549 178.912 177.300 0.106 0.000 1.150 124 P CA 1.591 64.786 63.100 0.159 0.000 0.832 124 P CB 0.035 31.795 31.700 0.099 0.000 0.787 125 Q N -0.654 119.205 119.800 0.099 0.000 2.050 125 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 125 Q C 2.258 178.319 176.000 0.102 0.000 0.980 125 Q CA 1.342 57.215 55.803 0.117 0.000 0.840 125 Q CB -0.772 28.063 28.738 0.161 0.000 0.898 125 Q HN 0.359 nan 8.270 nan 0.000 0.424 126 I N 0.658 121.316 120.570 0.146 0.000 2.252 126 I HA -0.272 3.898 4.170 0.001 0.000 0.245 126 I C 2.440 178.572 176.117 0.026 0.000 1.102 126 I CA 0.984 62.358 61.300 0.123 0.000 1.385 126 I CB -0.308 37.836 38.000 0.241 0.000 1.064 126 I HN 0.215 nan 8.210 nan 0.000 0.414 127 Q N 0.578 120.430 119.800 0.088 0.000 2.084 127 Q HA -0.257 4.084 4.340 0.001 0.000 0.202 127 Q C 1.959 177.960 176.000 0.001 0.000 0.978 127 Q CA 2.018 57.855 55.803 0.056 0.000 0.844 127 Q CB -0.341 28.452 28.738 0.091 0.000 0.898 127 Q HN 0.476 nan 8.270 nan 0.000 0.426 128 N N 0.441 119.137 118.700 -0.008 0.000 2.120 128 N HA -0.157 4.583 4.740 0.001 0.000 0.188 128 N C 1.561 177.013 175.510 -0.095 0.000 1.024 128 N CA 1.457 54.487 53.050 -0.032 0.000 0.852 128 N CB -0.120 38.360 38.487 -0.012 0.000 1.003 128 N HN 0.231 nan 8.380 nan 0.000 0.424 129 A N -0.216 122.478 122.820 -0.210 0.000 1.969 129 A HA 0.185 4.506 4.320 0.001 0.000 0.218 129 A C 2.191 179.653 177.584 -0.204 0.000 1.169 129 A CA 1.561 53.395 52.037 -0.337 0.000 0.635 129 A CB -0.855 17.578 19.000 -0.945 0.000 0.810 129 A HN 0.450 nan 8.150 nan 0.000 0.445 130 A N -2.042 120.697 122.820 -0.136 0.000 2.081 130 A HA 0.404 4.725 4.320 0.001 0.000 0.214 130 A C 1.953 179.514 177.584 -0.038 0.000 1.158 130 A CA 1.276 53.275 52.037 -0.063 0.000 0.724 130 A CB -0.753 18.233 19.000 -0.023 0.000 0.826 130 A HN 1.816 nan 8.150 nan 0.000 0.463 131 G N -1.297 107.481 108.800 -0.037 0.000 2.155 131 G HA2 -0.134 3.827 3.960 0.001 0.000 0.257 131 G HA3 -0.134 3.827 3.960 0.001 0.000 0.257 131 G C 0.339 175.233 174.900 -0.010 0.000 0.983 131 G CA 0.980 46.068 45.100 -0.021 0.000 0.676 131 G HN 1.850 nan 8.290 nan 0.000 0.528 132 V N -2.957 116.953 119.914 -0.006 0.000 3.078 132 V HA 0.956 5.077 4.120 0.001 0.000 0.311 132 V C 0.296 176.393 176.094 0.004 0.000 1.138 132 V CA -0.035 62.263 62.300 -0.003 0.000 1.007 132 V CB 1.587 33.406 31.823 -0.007 0.000 1.045 132 V HN 1.185 nan 8.190 nan 0.000 0.432 133 T N -0.584 113.967 114.554 -0.004 0.000 2.902 133 T HA 0.483 4.833 4.350 0.001 0.000 0.280 133 T C 0.978 175.658 174.700 -0.033 0.000 0.992 133 T CA -0.210 61.883 62.100 -0.011 0.000 1.015 133 T CB 1.401 70.257 68.868 -0.021 0.000 1.044 133 T HN 0.768 nan 8.240 nan 0.000 0.520 134 R N 0.242 120.700 120.500 -0.070 0.000 2.096 134 R HA -0.161 4.180 4.340 0.001 0.000 0.240 134 R C 2.801 179.046 176.300 -0.091 0.000 1.139 134 R CA 2.114 58.146 56.100 -0.114 0.000 0.952 134 R CB -0.390 29.761 30.300 -0.250 0.000 0.854 134 R HN 0.723 nan 8.270 nan 0.000 0.436 135 Q N 0.355 120.101 119.800 -0.091 0.000 2.061 135 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 135 Q C 2.177 178.145 176.000 -0.052 0.000 0.984 135 Q CA 1.800 57.559 55.803 -0.073 0.000 0.846 135 Q CB -0.093 28.603 28.738 -0.071 0.000 0.902 135 Q HN 0.522 nan 8.270 nan 0.000 0.421 136 Q N -0.183 119.592 119.800 -0.042 0.000 2.172 136 Q HA -0.053 4.287 4.340 0.001 0.000 0.200 136 Q C 1.972 177.954 176.000 -0.030 0.000 0.964 136 Q CA 1.172 56.956 55.803 -0.032 0.000 0.855 136 Q CB -0.097 28.627 28.738 -0.024 0.000 0.918 136 Q HN 0.342 nan 8.270 nan 0.000 0.444 137 A N 0.794 123.596 122.820 -0.030 0.000 1.968 137 A HA 0.246 4.566 4.320 0.001 0.000 0.217 137 A C 1.231 178.797 177.584 -0.030 0.000 1.169 137 A CA 1.011 53.034 52.037 -0.024 0.000 0.638 137 A CB -0.867 18.124 19.000 -0.015 0.000 0.812 137 A HN 0.424 nan 8.150 nan 0.000 0.446 138 G N -2.002 106.775 108.800 -0.037 0.000 2.796 138 G HA2 -0.079 3.881 3.960 0.001 0.000 0.226 138 G HA3 -0.079 3.881 3.960 0.001 0.000 0.226 138 G C -0.568 174.309 174.900 -0.038 0.000 1.381 138 G CA -0.080 44.996 45.100 -0.040 0.000 0.867 138 G HN 0.858 nan 8.290 nan 0.000 0.552 139 L N 0.074 121.272 121.223 -0.042 0.000 2.393 139 L HA 0.873 5.213 4.340 0.001 0.000 0.260 139 L C 0.623 177.445 176.870 -0.080 0.000 1.002 139 L CA -0.230 54.583 54.840 -0.044 0.000 0.818 139 L CB 2.330 44.380 42.059 -0.015 0.000 1.369 139 L HN 2.163 nan 8.230 nan 0.000 0.412 140 G N 0.636 109.363 108.800 -0.121 0.000 2.352 140 G HA2 0.177 4.138 3.960 0.001 0.000 0.305 140 G HA3 0.177 4.138 3.960 0.001 0.000 0.305 140 G C -0.081 174.661 174.900 -0.264 0.000 1.537 140 G CA -0.839 44.133 45.100 -0.214 0.000 0.959 140 G HN 0.295 nan 8.290 nan 0.000 0.668 141 I N 0.306 120.624 120.570 -0.420 0.000 2.226 141 I HA -0.102 4.069 4.170 0.001 0.000 0.245 141 I C 2.689 178.660 176.117 -0.244 0.000 1.100 141 I CA 1.539 62.618 61.300 -0.369 0.000 1.374 141 I CB -0.728 36.976 38.000 -0.494 0.000 1.057 141 I HN 0.643 nan 8.210 nan 0.000 0.413 142 K N 0.775 121.021 120.400 -0.257 0.000 2.057 142 K HA -0.154 4.167 4.320 0.001 0.000 0.206 142 K C 2.094 178.628 176.600 -0.110 0.000 1.050 142 K CA 1.100 57.288 56.287 -0.165 0.000 0.935 142 K CB -0.097 32.306 32.500 -0.161 0.000 0.715 142 K HN 0.304 nan 8.250 nan 0.000 0.439 143 K N 0.817 121.151 120.400 -0.110 0.000 2.032 143 K HA -0.165 4.156 4.320 0.001 0.000 0.209 143 K C 2.172 178.752 176.600 -0.033 0.000 1.048 143 K CA 1.078 57.325 56.287 -0.066 0.000 0.927 143 K CB -0.271 32.188 32.500 -0.067 0.000 0.712 143 K HN 0.025 nan 8.250 nan 0.000 0.441 144 L N 1.262 122.458 121.223 -0.044 0.000 1.989 144 L HA -0.167 4.173 4.340 0.001 0.000 0.211 144 L C 2.251 179.152 176.870 0.052 0.000 1.071 144 L CA 2.017 56.868 54.840 0.018 0.000 0.749 144 L CB -0.776 41.275 42.059 -0.012 0.000 0.890 144 L HN 0.138 nan 8.230 nan 0.000 0.431 145 A N -0.777 122.036 122.820 -0.011 0.000 1.902 145 A HA -0.259 4.062 4.320 0.001 0.000 0.217 145 A C 2.252 179.823 177.584 -0.022 0.000 1.181 145 A CA 1.774 53.801 52.037 -0.018 0.000 0.623 145 A CB -0.811 18.160 19.000 -0.048 0.000 0.818 145 A HN 0.584 nan 8.150 nan 0.000 0.443 146 E N 0.930 121.114 120.200 -0.027 0.000 2.058 146 E HA -0.175 4.176 4.350 0.001 0.000 0.194 146 E C 2.213 178.805 176.600 -0.015 0.000 0.997 146 E CA 2.146 58.529 56.400 -0.028 0.000 0.801 146 E CB -0.431 29.250 29.700 -0.031 0.000 0.746 146 E HN 0.658 nan 8.360 nan 0.000 0.450 147 S N -0.382 115.332 115.700 0.024 0.000 2.402 147 S HA -0.176 4.294 4.470 0.001 0.000 0.229 147 S C 2.150 176.759 174.600 0.016 0.000 1.021 147 S CA 1.294 59.529 58.200 0.059 0.000 0.974 147 S CB -0.398 62.884 63.200 0.135 0.000 0.800 147 S HN 0.401 nan 8.310 nan 0.000 0.484 148 M N 2.502 122.092 119.600 -0.017 0.000 2.394 148 M HA -0.059 4.421 4.480 0.001 0.000 0.264 148 M C 2.141 178.285 176.300 -0.260 0.000 1.073 148 M CA 1.599 56.720 55.300 -0.299 0.000 1.111 148 M CB -0.600 31.873 32.600 -0.211 0.000 1.401 148 M HN 0.654 nan 8.290 nan 0.000 0.448 149 T N -1.700 112.772 114.554 -0.137 0.000 2.977 149 T HA -0.079 4.272 4.350 0.001 0.000 0.271 149 T C 1.323 175.950 174.700 -0.121 0.000 1.105 149 T CA 0.804 62.835 62.100 -0.115 0.000 1.116 149 T CB -0.285 68.538 68.868 -0.074 0.000 0.878 149 T HN 0.306 nan 8.240 nan 0.000 0.509 150 K N 1.341 121.662 120.400 -0.131 0.000 2.404 150 K HA 0.281 4.602 4.320 0.001 0.000 0.194 150 K C 1.823 178.333 176.600 -0.151 0.000 1.023 150 K CA 0.534 56.754 56.287 -0.111 0.000 1.094 150 K CB 0.608 33.065 32.500 -0.072 0.000 0.841 150 K HN 0.596 nan 8.250 nan 0.000 0.523 151 V N -3.465 116.304 119.914 -0.240 0.000 3.480 151 V HA 0.210 4.330 4.120 0.001 0.000 0.263 151 V C 0.430 176.411 176.094 -0.189 0.000 1.442 151 V CA -0.306 61.846 62.300 -0.247 0.000 1.053 151 V CB -0.259 31.295 31.823 -0.449 0.000 0.846 151 V HN 0.109 nan 8.190 nan 0.000 0.440 152 N N 1.692 120.267 118.700 -0.209 0.000 2.448 152 N HA 0.429 5.169 4.740 0.001 0.000 0.250 152 N C 1.084 176.518 175.510 -0.126 0.000 1.136 152 N CA 0.702 53.656 53.050 -0.160 0.000 0.953 152 N CB 0.146 38.537 38.487 -0.161 0.000 1.251 152 N HN 0.813 nan 8.380 nan 0.000 0.502 153 G N 1.845 110.567 108.800 -0.129 0.000 2.160 153 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 153 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 153 G C -0.073 174.768 174.900 -0.098 0.000 1.022 153 G CA 0.495 45.516 45.100 -0.131 0.000 0.741 153 G HN 0.709 nan 8.290 nan 0.000 0.508 154 V N -3.870 115.993 119.914 -0.084 0.000 3.141 154 V HA 0.978 5.098 4.120 0.001 0.000 0.312 154 V C 0.605 176.672 176.094 -0.045 0.000 1.157 154 V CA -0.796 61.466 62.300 -0.063 0.000 1.041 154 V CB 1.436 33.220 31.823 -0.065 0.000 1.071 154 V HN 1.836 nan 8.190 nan 0.000 0.441 155 A N 1.530 124.331 122.820 -0.032 0.000 2.498 155 A HA 0.445 4.766 4.320 0.001 0.000 0.239 155 A C 0.572 178.148 177.584 -0.014 0.000 1.068 155 A CA -0.049 51.980 52.037 -0.013 0.000 0.766 155 A CB -0.103 18.891 19.000 -0.010 0.000 1.003 155 A HN 1.086 nan 8.150 nan 0.000 0.497 156 R N 1.969 122.471 120.500 0.004 0.000 2.449 156 R HA 0.341 4.681 4.340 0.001 0.000 0.296 156 R C -1.311 174.983 176.300 -0.010 0.000 1.047 156 R CA 0.118 56.205 56.100 -0.021 0.000 1.018 156 R CB 0.110 30.400 30.300 -0.016 0.000 0.962 156 R HN 0.420 nan 8.270 nan 0.000 0.428 157 V N 5.300 125.202 119.914 -0.020 0.000 2.443 157 V HA 0.067 4.187 4.120 0.001 0.000 0.293 157 V C 1.132 177.230 176.094 0.007 0.000 1.021 157 V CA -0.607 61.690 62.300 -0.004 0.000 0.848 157 V CB 1.356 33.172 31.823 -0.012 0.000 0.998 157 V HN 0.996 nan 8.190 nan 0.000 0.424 158 E N 4.576 124.794 120.200 0.030 0.000 2.070 158 E HA -0.292 4.059 4.350 0.001 0.000 0.197 158 E C 2.015 178.626 176.600 0.019 0.000 1.004 158 E CA 2.226 58.663 56.400 0.060 0.000 0.805 158 E CB 0.106 29.852 29.700 0.076 0.000 0.744 158 E HN 0.704 nan 8.360 nan 0.000 0.451 159 K N 0.100 120.495 120.400 -0.008 0.000 2.103 159 K HA -0.206 4.114 4.320 0.001 0.000 0.207 159 K C 1.510 178.105 176.600 -0.009 0.000 1.048 159 K CA 1.929 58.201 56.287 -0.025 0.000 0.930 159 K CB -0.027 32.460 32.500 -0.022 0.000 0.716 159 K HN 0.117 nan 8.250 nan 0.000 0.444 160 D N 0.708 121.107 120.400 -0.002 0.000 2.123 160 D HA -0.168 4.472 4.640 0.001 0.000 0.200 160 D C 1.837 178.151 176.300 0.023 0.000 0.976 160 D CA 1.071 55.072 54.000 0.000 0.000 0.831 160 D CB -0.150 40.637 40.800 -0.021 0.000 0.974 160 D HN 0.477 nan 8.370 nan 0.000 0.469 161 E N 0.967 121.176 120.200 0.015 0.000 2.085 161 E HA -0.196 4.154 4.350 0.001 0.000 0.194 161 E C 1.925 178.596 176.600 0.118 0.000 0.994 161 E CA 1.285 57.702 56.400 0.028 0.000 0.801 161 E CB -0.001 29.712 29.700 0.022 0.000 0.743 161 E HN 0.134 nan 8.360 nan 0.000 0.453 162 A N 1.037 123.923 122.820 0.111 0.000 1.930 162 A HA -0.124 4.197 4.320 0.001 0.000 0.217 162 A C 2.142 179.776 177.584 0.082 0.000 1.175 162 A CA 1.187 53.289 52.037 0.108 0.000 0.627 162 A CB -0.593 18.341 19.000 -0.111 0.000 0.815 162 A HN 0.394 nan 8.150 nan 0.000 0.443 163 L N -1.221 120.038 121.223 0.059 0.000 2.017 163 L HA -0.103 4.237 4.340 0.001 0.000 0.208 163 L C 2.199 179.112 176.870 0.073 0.000 1.073 163 L CA 2.360 57.233 54.840 0.055 0.000 0.745 163 L CB -0.856 41.227 42.059 0.041 0.000 0.894 163 L HN 0.457 nan 8.230 nan 0.000 0.432 164 F N -0.161 119.762 119.950 -0.045 0.000 2.091 164 F HA -0.266 4.262 4.527 0.000 0.000 0.299 164 F C 2.028 177.809 175.800 -0.031 0.000 1.103 164 F CA 2.057 60.014 58.000 -0.072 0.000 1.228 164 F CB -0.560 38.343 39.000 -0.162 0.000 0.984 164 F HN 0.083 nan 8.300 nan 0.000 0.477 165 L N -0.521 120.533 121.223 -0.281 0.000 2.093 165 L HA -0.180 4.160 4.340 0.001 0.000 0.208 165 L C 2.457 179.304 176.870 -0.038 0.000 1.085 165 L CA 0.867 55.558 54.840 -0.247 0.000 0.755 165 L CB -0.808 41.319 42.059 0.114 0.000 0.904 165 L HN 0.292 nan 8.230 nan 0.000 0.435 166 L N 0.183 121.440 121.223 0.056 0.000 2.012 166 L HA -0.227 4.114 4.340 0.001 0.000 0.210 166 L C 2.291 179.206 176.870 0.074 0.000 1.073 166 L CA 1.886 56.804 54.840 0.130 0.000 0.748 166 L CB -0.285 41.841 42.059 0.112 0.000 0.891 166 L HN 0.092 nan 8.230 nan 0.000 0.431 167 I N -2.189 118.370 120.570 -0.019 0.000 2.286 167 I HA -0.219 3.951 4.170 0.001 0.000 0.245 167 I C 2.440 178.525 176.117 -0.053 0.000 1.104 167 I CA 0.993 62.275 61.300 -0.029 0.000 1.397 167 I CB -0.371 37.609 38.000 -0.033 0.000 1.072 167 I HN 0.099 nan 8.210 nan 0.000 0.417 168 V N 1.153 120.947 119.914 -0.200 0.000 2.515 168 V HA -0.167 3.953 4.120 0.001 0.000 0.250 168 V C 2.465 178.545 176.094 -0.025 0.000 1.058 168 V CA 1.869 64.053 62.300 -0.193 0.000 1.064 168 V CB 0.086 31.579 31.823 -0.550 0.000 0.675 168 V HN 0.423 nan 8.190 nan 0.000 0.461 169 V N -1.944 117.986 119.914 0.027 0.000 2.759 169 V HA -0.219 3.902 4.120 0.001 0.000 0.256 169 V C 2.026 178.203 176.094 0.138 0.000 1.080 169 V CA 1.966 64.337 62.300 0.118 0.000 1.101 169 V CB -0.806 31.124 31.823 0.178 0.000 0.698 169 V HN 0.625 nan 8.190 nan 0.000 0.477 170 Q N -0.814 119.074 119.800 0.147 0.000 2.165 170 Q HA 0.120 4.461 4.340 0.001 0.000 0.197 170 Q C 2.303 178.383 176.000 0.133 0.000 0.952 170 Q CA 1.162 57.048 55.803 0.139 0.000 0.848 170 Q CB -0.169 28.632 28.738 0.106 0.000 0.931 170 Q HN 0.463 nan 8.270 nan 0.000 0.470 171 M N 0.078 119.756 119.600 0.130 0.000 2.213 171 M HA -0.093 4.387 4.480 0.001 0.000 0.263 171 M C 1.978 178.463 176.300 0.309 0.000 1.062 171 M CA 1.157 56.582 55.300 0.208 0.000 1.105 171 M CB -0.347 32.328 32.600 0.126 0.000 1.385 171 M HN 0.076 nan 8.290 nan 0.000 0.417 172 V N -1.121 118.928 119.914 0.225 0.000 2.502 172 V HA 0.122 4.242 4.120 0.001 0.000 0.234 172 V C 2.483 178.624 176.094 0.079 0.000 1.072 172 V CA 1.547 63.997 62.300 0.251 0.000 1.094 172 V CB -1.244 30.739 31.823 0.268 0.000 0.761 172 V HN 0.407 nan 8.190 nan 0.000 0.489 173 G N -0.072 108.736 108.800 0.014 0.000 2.434 173 G HA2 -0.172 3.788 3.960 0.001 0.000 0.214 173 G HA3 -0.172 3.788 3.960 0.001 0.000 0.214 173 G C 1.397 176.172 174.900 -0.209 0.000 1.202 173 G CA 0.720 45.730 45.100 -0.149 0.000 0.788 173 G HN 0.472 nan 8.290 nan 0.000 0.539 174 E N 0.993 121.147 120.200 -0.076 0.000 2.106 174 E HA -0.052 4.299 4.350 0.001 0.000 0.192 174 E C 2.867 179.498 176.600 0.051 0.000 0.984 174 E CA 1.004 57.400 56.400 -0.007 0.000 0.806 174 E CB -0.451 29.322 29.700 0.122 0.000 0.750 174 E HN 0.377 nan 8.360 nan 0.000 0.458 175 A N 1.467 124.330 122.820 0.071 0.000 1.969 175 A HA 0.034 4.354 4.320 0.001 0.000 0.218 175 A C 2.396 179.956 177.584 -0.041 0.000 1.169 175 A CA 1.528 53.619 52.037 0.090 0.000 0.635 175 A CB -0.356 18.752 19.000 0.181 0.000 0.810 175 A HN 0.249 nan 8.150 nan 0.000 0.445 176 A N 0.242 122.984 122.820 -0.130 0.000 1.898 176 A HA -0.149 4.171 4.320 0.001 0.000 0.216 176 A C 2.225 179.630 177.584 -0.298 0.000 1.181 176 A CA 1.445 53.347 52.037 -0.225 0.000 0.620 176 A CB -0.444 18.404 19.000 -0.254 0.000 0.819 176 A HN 0.547 nan 8.150 nan 0.000 0.442 177 R N -2.020 118.204 120.500 -0.460 0.000 2.096 177 R HA -0.023 4.318 4.340 0.001 0.000 0.235 177 R C -0.536 175.322 176.300 -0.737 0.000 1.127 177 R CA 0.891 56.502 56.100 -0.815 0.000 0.968 177 R CB -0.177 29.213 30.300 -1.516 0.000 0.861 177 R HN 0.486 nan 8.270 nan 0.000 0.440 178 F N 0.546 120.401 119.950 -0.159 0.000 2.500 178 F HA 0.291 4.818 4.527 0.001 0.000 0.349 178 F C 0.781 176.600 175.800 0.032 0.000 1.127 178 F CA -0.896 57.093 58.000 -0.018 0.000 0.998 178 F CB 1.736 40.765 39.000 0.048 0.000 1.237 178 F HN -0.359 nan 8.300 nan 0.000 0.439 179 K N 1.992 122.494 120.400 0.170 0.000 2.211 179 K HA -0.238 4.082 4.320 0.001 0.000 0.204 179 K C 1.724 178.451 176.600 0.212 0.000 1.047 179 K CA 1.255 57.620 56.287 0.131 0.000 0.935 179 K CB -0.284 32.258 32.500 0.071 0.000 0.728 179 K HN 0.690 nan 8.250 nan 0.000 0.452 180 Y N 1.750 122.167 120.300 0.194 0.000 2.114 180 Y HA -0.253 4.297 4.550 0.001 0.000 0.282 180 Y C 2.068 178.040 175.900 0.120 0.000 1.165 180 Y CA 1.655 59.853 58.100 0.163 0.000 1.148 180 Y CB -0.224 38.349 38.460 0.188 0.000 0.972 180 Y HN -0.057 nan 8.280 nan 0.000 0.504 181 I N -0.286 120.515 120.570 0.386 0.000 2.286 181 I HA -0.229 3.942 4.170 0.001 0.000 0.245 181 I C 2.480 178.721 176.117 0.207 0.000 1.104 181 I CA 1.533 62.995 61.300 0.271 0.000 1.397 181 I CB -0.547 37.600 38.000 0.245 0.000 1.072 181 I HN 0.287 nan 8.210 nan 0.000 0.417 182 E N 1.604 121.922 120.200 0.197 0.000 2.070 182 E HA -0.294 4.056 4.350 0.001 0.000 0.197 182 E C 1.883 178.591 176.600 0.180 0.000 1.004 182 E CA 1.832 58.354 56.400 0.203 0.000 0.805 182 E CB -0.004 29.732 29.700 0.059 0.000 0.744 182 E HN 0.414 nan 8.360 nan 0.000 0.451 183 N N 0.584 119.335 118.700 0.085 0.000 2.166 183 N HA -0.145 4.595 4.740 0.001 0.000 0.186 183 N C 1.998 177.516 175.510 0.014 0.000 1.019 183 N CA 0.945 54.009 53.050 0.023 0.000 0.856 183 N CB -0.322 38.133 38.487 -0.054 0.000 0.993 183 N HN 0.267 nan 8.380 nan 0.000 0.426 184 L N 0.257 121.476 121.223 -0.008 0.000 2.046 184 L HA -0.116 4.224 4.340 0.001 0.000 0.208 184 L C 2.135 179.042 176.870 0.062 0.000 1.077 184 L CA 0.789 55.624 54.840 -0.008 0.000 0.747 184 L CB -0.453 41.599 42.059 -0.011 0.000 0.896 184 L HN -0.004 nan 8.230 nan 0.000 0.432 185 V N 0.305 120.296 119.914 0.129 0.000 2.287 185 V HA -0.310 3.811 4.120 0.001 0.000 0.248 185 V C 2.441 178.691 176.094 0.261 0.000 1.053 185 V CA 1.704 64.099 62.300 0.159 0.000 1.027 185 V CB -0.424 31.525 31.823 0.209 0.000 0.646 185 V HN 0.354 nan 8.190 nan 0.000 0.447 186 L N 0.316 121.702 121.223 0.271 0.000 2.083 186 L HA -0.174 4.166 4.340 0.001 0.000 0.209 186 L C 2.223 179.185 176.870 0.152 0.000 1.083 186 L CA 1.471 56.441 54.840 0.216 0.000 0.752 186 L CB -0.726 41.388 42.059 0.091 0.000 0.899 186 L HN 0.391 nan 8.230 nan 0.000 0.433 187 N N -0.017 118.738 118.700 0.092 0.000 2.550 187 N HA -0.082 4.658 4.740 0.001 0.000 0.186 187 N C 0.636 176.182 175.510 0.060 0.000 1.110 187 N CA 0.700 53.779 53.050 0.049 0.000 0.912 187 N CB -0.096 38.392 38.487 0.002 0.000 0.968 187 N HN 0.397 nan 8.380 nan 0.000 0.448 188 N N -0.680 118.074 118.700 0.089 0.000 2.365 188 N HA 0.081 4.822 4.740 0.001 0.000 0.257 188 N C 0.271 175.823 175.510 0.070 0.000 1.287 188 N CA -0.184 52.899 53.050 0.055 0.000 0.882 188 N CB 0.193 38.687 38.487 0.011 0.000 1.250 188 N HN 0.056 nan 8.380 nan 0.000 0.507 189 F N 1.904 121.838 119.950 -0.027 0.000 2.234 189 F HA -0.047 4.480 4.527 0.001 0.000 0.299 189 F C 1.334 177.114 175.800 -0.033 0.000 1.087 189 F CA 1.352 59.330 58.000 -0.036 0.000 1.340 189 F CB 0.490 39.479 39.000 -0.017 0.000 1.031 189 F HN -0.047 nan 8.300 nan 0.000 0.500 190 D N -0.795 119.693 120.400 0.147 0.000 2.369 190 D HA 0.052 4.692 4.640 0.001 0.000 0.211 190 D C 0.735 177.044 176.300 0.016 0.000 1.077 190 D CA 0.455 54.507 54.000 0.086 0.000 0.842 190 D CB -0.164 40.700 40.800 0.107 0.000 0.947 190 D HN 0.220 nan 8.370 nan 0.000 0.509 191 T N -2.649 111.900 114.554 -0.009 0.000 2.918 191 T HA 0.561 4.911 4.350 0.001 0.000 0.283 191 T C 1.412 176.082 174.700 -0.049 0.000 1.001 191 T CA -0.491 61.595 62.100 -0.023 0.000 1.041 191 T CB 2.364 71.220 68.868 -0.019 0.000 1.028 191 T HN -0.115 nan 8.240 nan 0.000 0.511 192 A N 1.160 123.955 122.820 -0.042 0.000 1.930 192 A HA 0.026 4.346 4.320 0.001 0.000 0.217 192 A C 2.308 179.857 177.584 -0.058 0.000 1.175 192 A CA 1.056 53.063 52.037 -0.051 0.000 0.627 192 A CB -0.632 18.345 19.000 -0.038 0.000 0.815 192 A HN 0.870 nan 8.150 nan 0.000 0.443 193 K N -1.041 119.329 120.400 -0.050 0.000 2.305 193 K HA 0.063 4.383 4.320 0.001 0.000 0.199 193 K C 0.277 176.841 176.600 -0.060 0.000 1.047 193 K CA 0.670 56.928 56.287 -0.049 0.000 0.976 193 K CB 0.020 32.498 32.500 -0.038 0.000 0.765 193 K HN 0.632 nan 8.250 nan 0.000 0.474 194 E N -0.823 119.336 120.200 -0.067 0.000 3.259 194 E HA -0.264 4.087 4.350 0.001 0.000 0.332 194 E C -0.517 176.052 176.600 -0.052 0.000 1.477 194 E CA 1.415 57.769 56.400 -0.077 0.000 1.742 194 E CB -0.716 28.910 29.700 -0.124 0.000 1.842 194 E HN -0.078 nan 8.360 nan 0.000 0.499 195 V N 1.809 121.692 119.914 -0.052 0.000 2.339 195 V HA 0.339 4.460 4.120 0.001 0.000 0.261 195 V C -0.076 175.995 176.094 -0.038 0.000 1.058 195 V CA 0.389 62.668 62.300 -0.036 0.000 0.897 195 V CB 0.524 32.333 31.823 -0.024 0.000 1.052 195 V HN 0.423 nan 8.190 nan 0.000 0.480 196 E N 6.356 126.534 120.200 -0.036 0.000 2.349 196 E HA 0.432 4.782 4.350 0.001 0.000 0.290 196 E C -2.662 173.917 176.600 -0.034 0.000 0.901 196 E CA -1.112 55.267 56.400 -0.036 0.000 0.800 196 E CB 2.501 32.179 29.700 -0.037 0.000 1.303 196 E HN 0.574 nan 8.360 nan 0.000 0.397 197 P HA 0.193 nan 4.420 nan 0.000 0.277 197 P C -0.319 176.957 177.300 -0.041 0.000 1.271 197 P CA -0.575 62.502 63.100 -0.039 0.000 0.795 197 P CB 0.712 32.388 31.700 -0.041 0.000 1.101 198 V N 2.213 122.099 119.914 -0.047 0.000 2.529 198 V HA 0.076 4.196 4.120 0.001 0.000 0.292 198 V C -1.853 174.210 176.094 -0.053 0.000 1.028 198 V CA -0.908 61.364 62.300 -0.047 0.000 1.074 198 V CB -0.228 31.557 31.823 -0.064 0.000 0.958 198 V HN 0.589 nan 8.190 nan 0.000 0.481 199 P HA 0.104 nan 4.420 nan 0.000 0.269 199 P C 0.434 177.688 177.300 -0.077 0.000 1.215 199 P CA -0.182 62.887 63.100 -0.051 0.000 0.780 199 P CB 0.576 32.260 31.700 -0.027 0.000 0.898 200 D N 1.557 121.901 120.400 -0.093 0.000 2.133 200 D HA -0.181 4.459 4.640 0.001 0.000 0.195 200 D C 1.791 178.013 176.300 -0.131 0.000 0.997 200 D CA 1.540 55.475 54.000 -0.107 0.000 0.840 200 D CB -0.215 40.525 40.800 -0.099 0.000 0.947 200 D HN 0.402 nan 8.370 nan 0.000 0.452 201 R N 0.185 120.572 120.500 -0.188 0.000 2.120 201 R HA -0.051 4.289 4.340 0.001 0.000 0.234 201 R C 2.332 178.488 176.300 -0.241 0.000 1.123 201 R CA 0.446 56.372 56.100 -0.290 0.000 0.975 201 R CB -0.205 29.700 30.300 -0.658 0.000 0.866 201 R HN 0.122 nan 8.270 nan 0.000 0.446 202 V N 1.360 121.180 119.914 -0.157 0.000 2.307 202 V HA -0.230 3.890 4.120 0.001 0.000 0.245 202 V C 2.283 178.274 176.094 -0.171 0.000 1.045 202 V CA 1.408 63.621 62.300 -0.145 0.000 1.024 202 V CB -0.337 31.471 31.823 -0.024 0.000 0.651 202 V HN 0.230 nan 8.190 nan 0.000 0.449 203 I N -0.175 120.305 120.570 -0.150 0.000 2.208 203 I HA -0.236 3.935 4.170 0.001 0.000 0.245 203 I C 2.355 178.386 176.117 -0.143 0.000 1.097 203 I CA 1.896 63.094 61.300 -0.171 0.000 1.363 203 I CB -0.977 36.916 38.000 -0.179 0.000 1.051 203 I HN 0.276 nan 8.210 nan 0.000 0.413 204 I N 0.418 120.925 120.570 -0.105 0.000 2.179 204 I HA -0.302 3.869 4.170 0.001 0.000 0.242 204 I C 2.616 178.695 176.117 -0.063 0.000 1.088 204 I CA 1.251 62.526 61.300 -0.043 0.000 1.357 204 I CB -0.320 37.716 38.000 0.059 0.000 1.051 204 I HN 0.145 nan 8.210 nan 0.000 0.409 205 L N 0.386 121.501 121.223 -0.180 0.000 2.042 205 L HA -0.238 4.102 4.340 0.001 0.000 0.210 205 L C 2.389 179.103 176.870 -0.260 0.000 1.076 205 L CA 1.549 56.133 54.840 -0.426 0.000 0.749 205 L CB -0.660 40.778 42.059 -1.036 0.000 0.893 205 L HN 0.293 nan 8.230 nan 0.000 0.432 206 E N -0.390 119.720 120.200 -0.149 0.000 2.333 206 E HA -0.209 4.141 4.350 0.001 0.000 0.198 206 E C 1.528 178.274 176.600 0.242 0.000 1.007 206 E CA 0.624 57.087 56.400 0.104 0.000 0.845 206 E CB -0.166 29.569 29.700 0.059 0.000 0.766 206 E HN 0.469 nan 8.360 nan 0.000 0.507 207 N N 0.244 119.037 118.700 0.156 0.000 2.280 207 N HA 0.001 4.741 4.740 0.001 0.000 0.192 207 N C 0.420 176.062 175.510 0.220 0.000 1.109 207 N CA 0.147 53.318 53.050 0.202 0.000 0.855 207 N CB 0.374 38.934 38.487 0.120 0.000 0.974 207 N HN 0.054 nan 8.380 nan 0.000 0.482 208 N N -0.511 118.348 118.700 0.264 0.000 2.232 208 N HA -0.006 4.735 4.740 0.001 0.000 0.240 208 N C 0.337 176.094 175.510 0.411 0.000 1.307 208 N CA -0.288 52.909 53.050 0.246 0.000 0.859 208 N CB 0.003 38.564 38.487 0.122 0.000 1.260 208 N HN 0.275 nan 8.380 nan 0.000 0.501 209 W N 2.160 123.669 121.300 0.349 0.000 2.355 209 W HA 0.040 4.700 4.660 0.000 0.000 0.309 209 W C 2.019 178.660 176.519 0.204 0.000 1.206 209 W CA 1.986 59.531 57.345 0.333 0.000 1.284 209 W CB -0.600 29.015 29.460 0.260 0.000 1.145 209 W HN 0.060 nan 8.180 nan 0.000 0.502 210 G N 0.772 109.651 108.800 0.132 0.000 2.418 210 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 210 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 210 G C 1.634 176.497 174.900 -0.061 0.000 1.158 210 G CA 1.080 46.125 45.100 -0.092 0.000 0.771 210 G HN 0.371 nan 8.290 nan 0.000 0.545 211 L N -0.116 121.117 121.223 0.016 0.000 2.042 211 L HA 0.020 4.361 4.340 0.001 0.000 0.210 211 L C 2.793 179.625 176.870 -0.063 0.000 1.076 211 L CA 1.075 55.896 54.840 -0.031 0.000 0.749 211 L CB -0.132 41.918 42.059 -0.016 0.000 0.893 211 L HN 0.209 nan 8.230 nan 0.000 0.432 212 L N -1.215 120.024 121.223 0.028 0.000 2.093 212 L HA -0.160 4.180 4.340 0.001 0.000 0.208 212 L C 2.560 179.514 176.870 0.140 0.000 1.085 212 L CA 1.054 55.943 54.840 0.080 0.000 0.755 212 L CB -0.398 41.830 42.059 0.283 0.000 0.904 212 L HN 0.202 nan 8.230 nan 0.000 0.435 213 S N -0.372 115.372 115.700 0.074 0.000 2.368 213 S HA -0.134 4.337 4.470 0.001 0.000 0.224 213 S C 2.042 176.509 174.600 -0.221 0.000 1.029 213 S CA 1.048 59.241 58.200 -0.012 0.000 0.988 213 S CB -0.195 62.930 63.200 -0.125 0.000 0.838 213 S HN 0.357 nan 8.310 nan 0.000 0.462 214 R N 1.206 121.590 120.500 -0.193 0.000 2.081 214 R HA 0.004 4.345 4.340 0.001 0.000 0.235 214 R C 2.548 178.718 176.300 -0.217 0.000 1.131 214 R CA 1.282 57.244 56.100 -0.230 0.000 0.960 214 R CB -0.473 29.727 30.300 -0.167 0.000 0.856 214 R HN 0.410 nan 8.270 nan 0.000 0.436 215 A N 1.073 123.796 122.820 -0.162 0.000 1.969 215 A HA -0.027 4.293 4.320 0.001 0.000 0.218 215 A C 2.322 179.951 177.584 0.076 0.000 1.169 215 A CA 1.423 53.392 52.037 -0.113 0.000 0.635 215 A CB -0.433 18.344 19.000 -0.372 0.000 0.810 215 A HN 0.382 nan 8.150 nan 0.000 0.445 216 A N 0.094 122.931 122.820 0.028 0.000 1.930 216 A HA -0.155 4.166 4.320 0.001 0.000 0.217 216 A C 2.085 179.513 177.584 -0.260 0.000 1.175 216 A CA 1.933 53.929 52.037 -0.068 0.000 0.627 216 A CB -0.445 18.222 19.000 -0.555 0.000 0.815 216 A HN 0.547 nan 8.150 nan 0.000 0.443 217 K N -0.118 119.975 120.400 -0.511 0.000 2.211 217 K HA -0.144 4.176 4.320 0.001 0.000 0.204 217 K C 1.448 177.868 176.600 -0.300 0.000 1.047 217 K CA 1.848 57.739 56.287 -0.660 0.000 0.935 217 K CB -0.210 31.725 32.500 -0.942 0.000 0.728 217 K HN 0.606 nan 8.250 nan 0.000 0.452 218 T N -2.374 112.070 114.554 -0.184 0.000 3.105 218 T HA 0.417 4.768 4.350 0.001 0.000 0.253 218 T C 0.403 175.088 174.700 -0.027 0.000 1.047 218 T CA -0.231 61.812 62.100 -0.095 0.000 0.944 218 T CB 0.464 69.284 68.868 -0.079 0.000 1.016 218 T HN 0.206 nan 8.240 nan 0.000 0.544 219 A N 1.761 124.575 122.820 -0.009 0.000 2.313 219 A HA 0.574 4.894 4.320 0.001 0.000 0.261 219 A C -0.080 177.485 177.584 -0.031 0.000 1.090 219 A CA -0.743 51.297 52.037 0.004 0.000 0.807 219 A CB -0.022 18.945 19.000 -0.054 0.000 1.055 219 A HN 0.589 nan 8.150 nan 0.000 0.492 220 N N 1.985 120.663 118.700 -0.037 0.000 2.558 220 N HA 0.293 5.034 4.740 0.001 0.000 0.242 220 N C -0.913 174.571 175.510 -0.044 0.000 0.979 220 N CA -0.596 52.435 53.050 -0.032 0.000 0.931 220 N CB 0.714 39.189 38.487 -0.021 0.000 1.122 220 N HN 0.565 nan 8.380 nan 0.000 0.508 221 N N 2.121 120.800 118.700 -0.036 0.000 2.725 221 N HA -0.225 4.515 4.740 0.001 0.000 0.251 221 N C 0.942 176.415 175.510 -0.061 0.000 1.031 221 N CA 1.426 54.455 53.050 -0.036 0.000 0.720 221 N CB -1.036 37.434 38.487 -0.028 0.000 0.930 221 N HN 1.057 nan 8.380 nan 0.000 0.543 222 G N -2.848 105.898 108.800 -0.090 0.000 2.217 222 G HA2 -0.319 3.642 3.960 0.001 0.000 0.246 222 G HA3 -0.319 3.642 3.960 0.001 0.000 0.246 222 G C -0.007 174.713 174.900 -0.300 0.000 0.990 222 G CA 0.213 45.218 45.100 -0.158 0.000 0.627 222 G HN 0.462 nan 8.290 nan 0.000 0.522 223 V N 2.824 122.611 119.914 -0.212 0.000 2.364 223 V HA 0.581 4.702 4.120 0.001 0.000 0.272 223 V C 0.661 176.662 176.094 -0.155 0.000 1.036 223 V CA -0.954 61.222 62.300 -0.206 0.000 0.880 223 V CB 0.516 32.290 31.823 -0.082 0.000 0.991 223 V HN 0.214 nan 8.190 nan 0.000 0.460 224 F N 2.814 122.757 119.950 -0.012 0.000 2.607 224 F HA 0.013 4.540 4.527 0.001 0.000 0.374 224 F C 1.656 177.439 175.800 -0.030 0.000 1.104 224 F CA 0.304 58.287 58.000 -0.028 0.000 1.296 224 F CB 0.205 39.185 39.000 -0.033 0.000 1.085 224 F HN 0.590 nan 8.300 nan 0.000 0.584 225 Q N 0.787 120.687 119.800 0.168 0.000 2.096 225 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 225 Q C -0.061 175.978 176.000 0.065 0.000 0.982 225 Q CA 1.754 57.600 55.803 0.072 0.000 0.850 225 Q CB 0.145 28.903 28.738 0.032 0.000 0.901 225 Q HN 0.747 nan 8.270 nan 0.000 0.422 226 T N 1.822 116.418 114.554 0.069 0.000 2.848 226 T HA 0.427 4.777 4.350 0.001 0.000 0.285 226 T C -2.661 172.066 174.700 0.045 0.000 0.995 226 T CA -1.493 60.629 62.100 0.036 0.000 0.970 226 T CB 1.794 70.658 68.868 -0.007 0.000 0.976 226 T HN 0.002 nan 8.240 nan 0.000 0.441 227 P HA 0.165 nan 4.420 nan 0.000 0.265 227 P C -0.810 176.465 177.300 -0.041 0.000 1.187 227 P CA -0.117 63.013 63.100 0.050 0.000 0.766 227 P CB 0.393 32.120 31.700 0.046 0.000 0.820 228 L N 2.159 123.319 121.223 -0.105 0.000 2.317 228 L HA 0.455 4.795 4.340 0.001 0.000 0.281 228 L C -0.202 176.598 176.870 -0.115 0.000 1.024 228 L CA -1.092 53.640 54.840 -0.180 0.000 0.810 228 L CB 1.636 43.474 42.059 -0.368 0.000 1.240 228 L HN 0.034 nan 8.230 nan 0.000 0.427 229 V N 4.674 124.540 119.914 -0.081 0.000 2.277 229 V HA 0.318 4.439 4.120 0.001 0.000 0.269 229 V C 0.197 176.269 176.094 -0.036 0.000 1.036 229 V CA -0.348 61.932 62.300 -0.035 0.000 0.821 229 V CB 1.007 32.827 31.823 -0.005 0.000 1.052 229 V HN 0.504 nan 8.190 nan 0.000 0.462 230 L N 5.470 126.670 121.223 -0.037 0.000 2.326 230 L HA 0.710 5.050 4.340 0.001 0.000 0.278 230 L C 0.625 177.521 176.870 0.045 0.000 1.092 230 L CA 0.110 54.937 54.840 -0.021 0.000 0.810 230 L CB 1.497 43.514 42.059 -0.070 0.000 1.153 230 L HN 0.774 nan 8.230 nan 0.000 0.439 231 T N -0.797 113.778 114.554 0.035 0.000 2.812 231 T HA 0.652 5.003 4.350 0.001 0.000 0.294 231 T C -0.703 174.014 174.700 0.028 0.000 1.159 231 T CA -0.850 61.273 62.100 0.038 0.000 1.008 231 T CB 2.060 70.952 68.868 0.039 0.000 1.289 231 T HN 0.463 nan 8.240 nan 0.000 0.514 232 S N -0.504 115.196 115.700 -0.001 0.000 2.543 232 S HA 0.378 4.848 4.470 0.001 0.000 0.271 232 S C 0.351 174.904 174.600 -0.078 0.000 1.148 232 S CA -0.632 57.537 58.200 -0.051 0.000 0.914 232 S CB 0.853 63.949 63.200 -0.174 0.000 1.096 232 S HN 1.036 nan 8.310 nan 0.000 0.471 233 Y N 2.769 123.087 120.300 0.030 0.000 2.365 233 Y HA 0.071 4.622 4.550 0.001 0.000 0.287 233 Y C 1.798 177.709 175.900 0.019 0.000 1.162 233 Y CA 1.491 59.606 58.100 0.025 0.000 1.260 233 Y CB -0.724 37.754 38.460 0.030 0.000 0.976 233 Y HN 0.614 nan 8.280 nan 0.000 0.548 234 A N 0.983 123.315 122.820 -0.812 0.000 2.169 234 A HA 0.250 4.571 4.320 0.001 0.000 0.212 234 A C 0.822 178.270 177.584 -0.226 0.000 1.153 234 A CA 0.732 52.453 52.037 -0.526 0.000 0.756 234 A CB -0.655 17.935 19.000 -0.683 0.000 0.813 234 A HN 0.600 nan 8.150 nan 0.000 0.471 235 V N -1.923 117.886 119.914 -0.175 0.000 2.383 235 V HA 0.383 4.503 4.120 0.001 0.000 0.261 235 V C -3.149 172.918 176.094 -0.045 0.000 0.987 235 V CA -2.487 59.758 62.300 -0.093 0.000 0.853 235 V CB 0.664 32.432 31.823 -0.092 0.000 1.095 235 V HN 0.150 nan 8.190 nan 0.000 0.461 236 P HA 0.354 nan 4.420 nan 0.000 0.271 236 P C 1.109 178.412 177.300 0.005 0.000 1.216 236 P CA 1.604 64.710 63.100 0.009 0.000 0.771 236 P CB 1.355 33.070 31.700 0.026 0.000 0.864 237 G N 1.269 110.077 108.800 0.013 0.000 2.199 237 G HA2 -0.192 3.769 3.960 0.001 0.000 0.254 237 G HA3 -0.192 3.769 3.960 0.001 0.000 0.254 237 G C -0.087 174.819 174.900 0.010 0.000 0.982 237 G CA -0.030 45.077 45.100 0.012 0.000 0.632 237 G HN 0.557 nan 8.290 nan 0.000 0.529 238 V N 0.913 120.831 119.914 0.007 0.000 2.472 238 V HA 0.673 4.793 4.120 0.001 0.000 0.290 238 V C 0.118 176.232 176.094 0.033 0.000 1.037 238 V CA -0.497 61.809 62.300 0.009 0.000 0.908 238 V CB 1.692 33.507 31.823 -0.012 0.000 0.985 238 V HN 0.392 nan 8.190 nan 0.000 0.454 239 E N 2.851 123.084 120.200 0.056 0.000 2.317 239 E HA 0.370 4.720 4.350 0.001 0.000 0.270 239 E C -1.762 174.950 176.600 0.186 0.000 0.885 239 E CA -0.693 55.766 56.400 0.098 0.000 0.760 239 E CB 2.661 32.407 29.700 0.077 0.000 1.227 239 E HN 0.614 nan 8.360 nan 0.000 0.434 240 W N 3.891 125.177 121.300 -0.022 0.000 2.393 240 W HA 0.356 5.017 4.660 0.001 0.000 0.315 240 W C -0.975 175.544 176.519 0.000 0.000 1.009 240 W CA -1.292 56.044 57.345 -0.014 0.000 1.313 240 W CB 0.753 30.189 29.460 -0.039 0.000 1.269 240 W HN 0.418 nan 8.180 nan 0.000 0.420 241 R N 4.947 125.594 120.500 0.246 0.000 2.265 241 R HA 0.528 4.868 4.340 0.001 0.000 0.314 241 R C -0.680 175.614 176.300 -0.010 0.000 1.053 241 R CA -0.168 55.971 56.100 0.065 0.000 0.931 241 R CB 0.813 31.170 30.300 0.094 0.000 1.024 241 R HN 0.340 nan 8.270 nan 0.000 0.457 242 V N 1.112 120.955 119.914 -0.119 0.000 2.823 242 V HA 0.526 4.646 4.120 0.001 0.000 0.312 242 V C 0.341 176.514 176.094 0.132 0.000 1.072 242 V CA -0.320 61.940 62.300 -0.067 0.000 0.937 242 V CB 1.886 33.550 31.823 -0.266 0.000 1.013 242 V HN 0.934 nan 8.190 nan 0.000 0.430 243 T N -1.233 113.429 114.554 0.180 0.000 2.959 243 T HA 0.315 4.665 4.350 0.001 0.000 0.254 243 T C 0.683 175.440 174.700 0.095 0.000 1.003 243 T CA 0.699 62.927 62.100 0.214 0.000 0.950 243 T CB 0.024 68.953 68.868 0.101 0.000 1.090 243 T HN 1.364 nan 8.240 nan 0.000 0.503 244 T N -1.258 113.255 114.554 -0.067 0.000 2.903 244 T HA 0.606 4.956 4.350 0.001 0.000 0.299 244 T C 1.035 175.453 174.700 -0.470 0.000 1.093 244 T CA -0.503 61.342 62.100 -0.426 0.000 1.002 244 T CB 1.833 70.594 68.868 -0.179 0.000 1.127 244 T HN -0.203 nan 8.240 nan 0.000 0.488 245 V N 1.723 121.258 119.914 -0.632 0.000 2.380 245 V HA -0.153 3.967 4.120 0.001 0.000 0.251 245 V C 3.118 179.240 176.094 0.046 0.000 1.063 245 V CA 2.613 64.810 62.300 -0.172 0.000 1.055 245 V CB -1.464 30.343 31.823 -0.027 0.000 0.657 245 V HN 1.092 nan 8.190 nan 0.000 0.455 246 A N -0.490 122.335 122.820 0.009 0.000 1.978 246 A HA -0.286 4.034 4.320 0.001 0.000 0.220 246 A C 2.151 179.818 177.584 0.139 0.000 1.170 246 A CA 2.046 54.126 52.037 0.072 0.000 0.636 246 A CB -0.480 18.547 19.000 0.045 0.000 0.810 246 A HN 0.658 nan 8.150 nan 0.000 0.448 247 E N -0.440 119.844 120.200 0.140 0.000 2.204 247 E HA -0.106 4.245 4.350 0.001 0.000 0.194 247 E C 1.733 178.520 176.600 0.312 0.000 0.989 247 E CA 1.396 57.935 56.400 0.232 0.000 0.824 247 E CB -0.193 29.616 29.700 0.182 0.000 0.756 247 E HN 0.672 nan 8.360 nan 0.000 0.477 248 V N -1.748 118.289 119.914 0.205 0.000 3.649 248 V HA 0.074 4.194 4.120 0.001 0.000 0.275 248 V C 0.005 176.341 176.094 0.403 0.000 1.281 248 V CA -0.031 62.397 62.300 0.213 0.000 1.143 248 V CB -0.559 31.323 31.823 0.098 0.000 0.892 248 V HN 0.136 nan 8.190 nan 0.000 0.441 249 E N 1.243 121.650 120.200 0.346 0.000 2.222 249 E HA -0.193 4.158 4.350 0.001 0.000 0.189 249 E C -0.059 176.709 176.600 0.280 0.000 1.415 249 E CA 0.146 56.728 56.400 0.303 0.000 0.689 249 E CB -1.061 28.857 29.700 0.363 0.000 1.107 249 E HN 0.523 nan 8.360 nan 0.000 0.350 250 I N 0.541 121.191 120.570 0.132 0.000 2.752 250 I HA -0.045 4.125 4.170 0.001 0.000 0.287 250 I C 1.877 177.905 176.117 -0.147 0.000 1.188 250 I CA 1.253 62.492 61.300 -0.103 0.000 1.427 250 I CB 0.740 38.428 38.000 -0.520 0.000 1.365 250 I HN 0.441 nan 8.210 nan 0.000 0.585 251 G N 6.715 115.388 108.800 -0.211 0.000 2.497 251 G HA2 0.163 4.124 3.960 0.001 0.000 0.210 251 G HA3 0.163 4.124 3.960 0.001 0.000 0.210 251 G C 0.372 175.145 174.900 -0.211 0.000 1.177 251 G CA 0.239 45.232 45.100 -0.178 0.000 0.822 251 G HN 0.511 nan 8.290 nan 0.000 0.550 252 I N -0.624 119.805 120.570 -0.235 0.000 2.692 252 I HA 0.518 4.688 4.170 0.001 0.000 0.293 252 I C -1.431 174.699 176.117 0.021 0.000 1.200 252 I CA -1.211 60.010 61.300 -0.131 0.000 1.036 252 I CB 2.221 40.191 38.000 -0.050 0.000 1.258 252 I HN -0.044 nan 8.210 nan 0.000 0.421 253 F N 6.307 126.323 119.950 0.110 0.000 2.399 253 F HA 0.336 4.863 4.527 0.000 0.000 0.342 253 F C 0.189 175.950 175.800 -0.067 0.000 1.106 253 F CA -0.229 57.801 58.000 0.050 0.000 1.196 253 F CB 0.922 39.929 39.000 0.011 0.000 1.163 253 F HN 0.284 nan 8.300 nan 0.000 0.547 254 L N 3.016 124.036 121.223 -0.339 0.000 2.485 254 L HA 0.052 4.393 4.340 0.001 0.000 0.275 254 L C 0.138 176.947 176.870 -0.101 0.000 1.207 254 L CA 0.155 54.678 54.840 -0.528 0.000 0.855 254 L CB 0.024 41.406 42.059 -1.127 0.000 1.114 254 L HN 0.642 nan 8.230 nan 0.000 0.485 255 N N 2.525 121.201 118.700 -0.040 0.000 2.420 255 N HA 0.239 4.979 4.740 0.001 0.000 0.262 255 N C 0.447 175.979 175.510 0.035 0.000 1.144 255 N CA 0.078 53.160 53.050 0.053 0.000 0.952 255 N CB 0.675 39.172 38.487 0.017 0.000 1.081 255 N HN 0.536 nan 8.380 nan 0.000 0.480 256 V N -0.989 118.981 119.914 0.093 0.000 3.319 256 V HA 0.346 4.466 4.120 0.001 0.000 0.317 256 V C 0.082 176.143 176.094 -0.055 0.000 1.411 256 V CA -0.456 61.813 62.300 -0.050 0.000 1.112 256 V CB -0.415 31.309 31.823 -0.165 0.000 1.031 256 V HN 0.432 nan 8.190 nan 0.000 0.448 257 D N 0.000 120.411 120.400 0.018 0.000 6.856 257 D HA 0.000 4.640 4.640 0.001 0.000 0.175 257 D CA 0.000 54.000 54.000 0.000 0.000 0.868 257 D CB 0.000 40.824 40.800 0.040 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683